MMsINC Database Search


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MMsINC code: MMs02332628

Type: Neutral
Formula: C₂₂H₁₆ClNO₂

SMILES:

Clc1ccc(cc1)-c1nc2c(ccc3c2cccc3)c(c1)C(OCC)=O

InChI:

InChI=1/C22H16ClNO2/c1-2-26-22(25)19-13-20(15-7-10-16(23)11-8-15)24-21-17-6-4-3-5-14(17)9-12-18(19)21/h3-13H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.029 kcal/mol

Physical Properties
Molecular Weight: 361.828 g/mol	logS: -7.68971	SlogP: 5.8851	Reactive groups: 0

Topological Properties
Globularity: 0.00677224	Sterimol/B1: 2.42986	Sterimol/B2: 2.56122	Sterimol/B3: 2.67062
Sterimol/B4: 11.6593	Sterimol/L: 15.7311

Surface and Volume Properties
Accessible surface: 617.014	Positive charged surface: 301.509	Negative charged surface: 293.57	Volume: 338.25
Hydrophobic surface: 545.252	Hydrophilic surface: 71.762

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

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

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Ions/Tautomers related molecules: no related molecules available.