MMsINC Database Search


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MMsINC code: MMs00840724

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₃

SMILES:

Clc1cc2c([nH]c(C(O)=O)c2CC(=O)N2CCCC2)cc1

InChI:

InChI=1/C15H15ClN2O3/c16-9-3-4-12-10(7-9)11(14(17-12)15(20)21)8-13(19)18-5-1-2-6-18/h3-4,7,17H,1-2,5-6,8H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0168 kcal/mol

Physical Properties
Molecular Weight: 306.749 g/mol	logS: -3.18538	SlogP: 2.68437	Reactive groups: 0

Topological Properties
Globularity: 0.0797705	Sterimol/B1: 3.25153	Sterimol/B2: 3.50525	Sterimol/B3: 4.39138
Sterimol/B4: 8.30447	Sterimol/L: 13.709

Surface and Volume Properties
Accessible surface: 520.733	Positive charged surface: 307.449	Negative charged surface: 209.702	Volume: 271.875
Hydrophobic surface: 387.344	Hydrophilic surface: 133.389

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00840725
CHEMDIV-ZINC00211872