MMsINC Database Search


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MMsINC code: MMs02230268

Type: Neutral
Formula: C₁₅H₁₂ClNO₂

SMILES:

Clc1ccc(cc1)/C(=C\c1cc(N)ccc1)/C(O)=O

InChI:

InChI=1/C15H12ClNO2/c16-12-6-4-11(5-7-12)14(15(18)19)9-10-2-1-3-13(17)8-10/h1-9H,17H2,(H,18,19)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6383 kcal/mol

Physical Properties
Molecular Weight: 273.719 g/mol	logS: -4.09276	SlogP: 3.5474	Reactive groups: 0

Topological Properties
Globularity: 0.211103	Sterimol/B1: 3.55501	Sterimol/B2: 3.68535	Sterimol/B3: 3.75983
Sterimol/B4: 7.9103	Sterimol/L: 11.9359

Surface and Volume Properties
Accessible surface: 467.689	Positive charged surface: 242.742	Negative charged surface: 224.947	Volume: 250.25
Hydrophobic surface: 328.127	Hydrophilic surface: 139.562

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

MMs02230269
NCID-ZINC01569680