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MMsINC code: MMs00939325

Type: Neutral
Formula: C₁₅H₁₃Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1CNc1ccc(cc1)CC(O)=O

InChI:

InChI=1/C15H13Cl2NO2/c16-12-4-3-11(14(17)8-12)9-18-13-5-1-10(2-6-13)7-15(19)20/h1-6,8,18H,7,9H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9514 kcal/mol

Physical Properties
Molecular Weight: 310.18 g/mol	logS: -4.44869	SlogP: 4.49897	Reactive groups: 0

Topological Properties
Globularity: 0.0577165	Sterimol/B1: 2.27206	Sterimol/B2: 3.86949	Sterimol/B3: 4.04393
Sterimol/B4: 4.75931	Sterimol/L: 18.0194

Surface and Volume Properties
Accessible surface: 533.764	Positive charged surface: 252.894	Negative charged surface: 280.87	Volume: 272.375
Hydrophobic surface: 421.859	Hydrophilic surface: 111.905

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

MMs00939326
CHEMDIV-ZINC04636458