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MMsINC code: MMs02251649

Type: Neutral
Formula: C₁₄H₁₂ClNO₂

SMILES:

Clc1cc(ccc1N)C(C(O)=O)c1ccccc1

InChI:

InChI=1/C14H12ClNO2/c15-11-8-10(6-7-12(11)16)13(14(17)18)9-4-2-1-3-5-9/h1-8,13H,16H2,(H,17,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7231 kcal/mol

Physical Properties
Molecular Weight: 261.708 g/mol	logS: -3.51338	SlogP: 3.1387	Reactive groups: 0

Topological Properties
Globularity: 0.252489	Sterimol/B1: 2.20895	Sterimol/B2: 3.97301	Sterimol/B3: 4.4918
Sterimol/B4: 6.89825	Sterimol/L: 12.3757

Surface and Volume Properties
Accessible surface: 463.211	Positive charged surface: 237.04	Negative charged surface: 226.171	Volume: 237.875
Hydrophobic surface: 326.389	Hydrophilic surface: 136.822

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02251650
NCID-ZINC01597901