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MMsINC code: MMs01196677

Type: Neutral
Formula: C₁₉H₁₈ClNO₂

SMILES:

Clc1ccc(cc1)C(CC(O)=O)c1c2c([nH]c1)c(ccc2)CC

InChI:

InChI=1/C19H18ClNO2/c1-2-12-4-3-5-15-17(11-21-19(12)15)16(10-18(22)23)13-6-8-14(20)9-7-13/h3-9,11,16,21H,2,10H2,1H3,(H,22,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1296 kcal/mol

Physical Properties
Molecular Weight: 327.811 g/mol	logS: -4.64001	SlogP: 4.99027	Reactive groups: 0

Topological Properties
Globularity: 0.20836	Sterimol/B1: 3.20886	Sterimol/B2: 3.66785	Sterimol/B3: 5.04844
Sterimol/B4: 8.41714	Sterimol/L: 14.2394

Surface and Volume Properties
Accessible surface: 566.262	Positive charged surface: 299.762	Negative charged surface: 263.245	Volume: 310.75
Hydrophobic surface: 432.075	Hydrophilic surface: 134.187

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01196678
COMGENEX-ZINC06733883