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OTAVA-ZINC02586331

MMsINC code: MMs02579735

Type: Ionized
Formula: C₂₃H₂₃ClFN₂O₄+

SMILES:

Clc1ccc(cc1)C(=O)C=1C(N(CC[NH+]2CCOCC2)C(=O)C=1O)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/h1-8,20,29H,9-14H2/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.406 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 445.898 g/mol	logS: -5.05685	SlogP: 2.068	Reactive groups: 1

Topological Properties
Globularity: 0.200901	Sterimol/B1: 2.60811	Sterimol/B2: 5.03251	Sterimol/B3: 5.56944
Sterimol/B4: 10.5576	Sterimol/L: 15.7853

Surface and Volume Properties
Accessible surface: 692.28	Positive charged surface: 403.69	Negative charged surface: 288.591	Volume: 404.375
Hydrophobic surface: 552.069	Hydrophilic surface: 140.211

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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