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OTAVA-ZINC02586331

MMsINC code: MMs02579730

Type: Neutral
Formula: C₂₃H₂₂ClFN₂O₄

SMILES:

Clc1ccc(cc1)C(=O)C1C(N(CCN2CCOCC2)C(=O)C1=O)c1ccccc1F

InChI:

InChI=1/C23H22ClFN2O4/c24-16-7-5-15(6-8-16)21(28)19-20(17-3-1-2-4-18(17)25)27(23(30)22(19)29)10-9-26-11-13-31-14-12-26/h1-8,19-20H,9-14H2/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.985 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 444.89 g/mol	logS: -4.97958	SlogP: 2.8583	Reactive groups: 0

Topological Properties
Globularity: 0.098425	Sterimol/B1: 3.11321	Sterimol/B2: 4.17983	Sterimol/B3: 4.59545
Sterimol/B4: 8.45562	Sterimol/L: 18.7868

Surface and Volume Properties
Accessible surface: 690.438	Positive charged surface: 382.669	Negative charged surface: 307.769	Volume: 393.75
Hydrophobic surface: 579.588	Hydrophilic surface: 110.85

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02579735 OTAVA-ZINC02586331	MMs02579737 OTAVA-ZINC02586331	MMs02579731 OTAVA-ZINC02586331
MMs02579736 OTAVA-ZINC02586331	MMs02579734 OTAVA-ZINC02586331	MMs02579732 OTAVA-ZINC02586331
MMs02579733 OTAVA-ZINC02586331