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MMsINC code: MMs03070623

Type: Neutral
Formula: C₁₈H₁₅Cl₂NO₂

SMILES:

Clc1c2c([nH]c(-c3ccc(cc3)CC)c2CC(O)=O)cc(Cl)c1

InChI:

InChI=1/C18H15Cl2NO2/c1-2-10-3-5-11(6-4-10)18-13(9-16(22)23)17-14(20)7-12(19)8-15(17)21-18/h3-8,21H,2,9H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3933 kcal/mol

Physical Properties
Molecular Weight: 348.229 g/mol	logS: -6.55855	SlogP: 5.33114	Reactive groups: 0

Topological Properties
Globularity: 0.0477137	Sterimol/B1: 2.39533	Sterimol/B2: 3.78444	Sterimol/B3: 3.95589
Sterimol/B4: 6.62492	Sterimol/L: 16.7929

Surface and Volume Properties
Accessible surface: 560.894	Positive charged surface: 263.694	Negative charged surface: 293.875	Volume: 307.625
Hydrophobic surface: 439.057	Hydrophilic surface: 121.837

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03070624
PUBCHEM-ZINC03755019