MMsINC Database Search


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MMsINC code: MMs03072221

Type: Ionized
Formula: C₁₉H₁₅ClNO₂-

SMILES:

Clc1c2c(nc(cc2C(=O)[O-])-c2cc(C)c(cc2)C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.661 kcal/mol

Physical Properties
Molecular Weight: 324.787 g/mol	logS: -6.44105	SlogP: 3.84396	Reactive groups: 0

Topological Properties
Globularity: 0.0338497	Sterimol/B1: 2.57135	Sterimol/B2: 3.81832	Sterimol/B3: 5.44004
Sterimol/B4: 5.70247	Sterimol/L: 15.1989

Surface and Volume Properties
Accessible surface: 549.561	Positive charged surface: 252.002	Negative charged surface: 286.892	Volume: 306.125
Hydrophobic surface: 460.003	Hydrophilic surface: 89.558

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:

MMs03072220
PUBCHEM-ZINC03757642