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MMsINC code: MMs00939321

Type: Neutral
Formula: C₁₅H₁₃Cl₂NO₂

SMILES:

Clc1cccc(Cl)c1CNc1ccc(cc1)CC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0386 kcal/mol

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

Topological Properties
Globularity: 0.0629404	Sterimol/B1: 3.54949	Sterimol/B2: 3.87099	Sterimol/B3: 4.54219
Sterimol/B4: 4.91319	Sterimol/L: 16.8264

Surface and Volume Properties
Accessible surface: 526.737	Positive charged surface: 251.489	Negative charged surface: 275.248	Volume: 269.125
Hydrophobic surface: 416.895	Hydrophilic surface: 109.842

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

MMs00939322
CHEMDIV-ZINC04636438