MMsINC Database Search


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MMsINC code: MMs02893640

Type: Ionized
Formula: C₁₉H₁₅ClNO₂-

SMILES:

Clc1ccc2c(nc(cc2C(=O)[O-])-c2ccc(cc2)CC)c1C

InChI:

InChI=1/C19H16ClNO2/c1-3-12-4-6-13(7-5-12)17-10-15(19(22)23)14-8-9-16(20)11(2)18(14)21-17/h4-10H,3H2,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0889 kcal/mol

Physical Properties
Molecular Weight: 324.787 g/mol	logS: -6.48235	SlogP: 3.78949	Reactive groups: 0

Topological Properties
Globularity: 0.0277741	Sterimol/B1: 2.39129	Sterimol/B2: 3.74134	Sterimol/B3: 4.45
Sterimol/B4: 6.75767	Sterimol/L: 16.3398

Surface and Volume Properties
Accessible surface: 558.463	Positive charged surface: 269.051	Negative charged surface: 279.974	Volume: 307.625
Hydrophobic surface: 437.896	Hydrophilic surface: 120.567

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

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:

MMs02893639
PUBCHEM-ZINC02526055