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MMsINC code: MMs02827582

Type: Neutral
Formula: C₁₄H₁₂ClNO₂

SMILES:

Clc1ccc(cc1)-c1cc(cc(N)c1)CC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7708 kcal/mol

Physical Properties
Molecular Weight: 261.708 g/mol	logS: -4.2973	SlogP: 3.21627	Reactive groups: 0

Topological Properties
Globularity: 0.0402577	Sterimol/B1: 2.96534	Sterimol/B2: 3.21114	Sterimol/B3: 4.59796
Sterimol/B4: 5.21926	Sterimol/L: 14.4417

Surface and Volume Properties
Accessible surface: 472.416	Positive charged surface: 232.832	Negative charged surface: 228.513	Volume: 238.875
Hydrophobic surface: 319.369	Hydrophilic surface: 153.047

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

MMs02827583
PUBCHEM-ZINC01854394