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MMsINC code: MMs00805116

Type: Neutral
Formula: C₁₅H₁₄ClNO₂

SMILES:

Clc1ccc(cc1)CNc1cc(ccc1C)C(O)=O

InChI:

InChI=1/C15H14ClNO2/c1-10-2-5-12(15(18)19)8-14(10)17-9-11-3-6-13(16)7-4-11/h2-8,17H,9H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9562 kcal/mol

Physical Properties
Molecular Weight: 275.735 g/mol	logS: -3.8134	SlogP: 4.22512	Reactive groups: 0

Topological Properties
Globularity: 0.0700734	Sterimol/B1: 2.25847	Sterimol/B2: 3.61373	Sterimol/B3: 3.62315
Sterimol/B4: 7.72168	Sterimol/L: 16.0934

Surface and Volume Properties
Accessible surface: 510.477	Positive charged surface: 258.49	Negative charged surface: 251.987	Volume: 259.25
Hydrophobic surface: 404.942	Hydrophilic surface: 105.535

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

MMs00805117
CHEMBRIDGE-ZINC04865910