MMsINC Database Search


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MMsINC code: MMs01073304

Type: Neutral
Formula: C₁₅H₁₀ClNO₂

SMILES:

Clc1cc2c([nH]c(C(O)=O)c2-c2ccccc2)cc1

InChI:

InChI=1/C15H10ClNO2/c16-10-6-7-12-11(8-10)13(14(17-12)15(18)19)9-4-2-1-3-5-9/h1-8,17H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8301 kcal/mol

Physical Properties
Molecular Weight: 271.703 g/mol	logS: -4.95777	SlogP: 4.1865	Reactive groups: 0

Topological Properties
Globularity: 0.0870309	Sterimol/B1: 3.33192	Sterimol/B2: 3.38883	Sterimol/B3: 4.47639
Sterimol/B4: 7.36291	Sterimol/L: 12.8175

Surface and Volume Properties
Accessible surface: 471.518	Positive charged surface: 219.772	Negative charged surface: 247.061	Volume: 242.875
Hydrophobic surface: 361.217	Hydrophilic surface: 110.301

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01073305
CHEMSTAR-ZINC00169718