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OTAVA-ZINC02586331

MMsINC code: MMs02579732

Type: Tautomer
Formula: C₂₃H₂₂ClFN₂O₄

SMILES:

Clc1ccc(cc1)/C(/O)=C\1/C(N(CCN2CCOCC2)C(=O)C/1=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/h1-8,20,28H,9-14H2/b21-19-/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.494 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 444.89 g/mol	logS: -5.08124	SlogP: 3.3285	Reactive groups: 1

Topological Properties
Globularity: 0.207438	Sterimol/B1: 2.54288	Sterimol/B2: 4.45858	Sterimol/B3: 6.91226
Sterimol/B4: 8.19942	Sterimol/L: 15.7877

Surface and Volume Properties
Accessible surface: 650.031	Positive charged surface: 396.131	Negative charged surface: 253.9	Volume: 394.375
Hydrophobic surface: 519.704	Hydrophilic surface: 130.327

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs02579730
OTAVA-ZINC02586331