MMsINC Database Search


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MMsINC code: MMs00840725

Type: Ionized
Formula: C₁₅H₁₄ClN₂O₃-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1166 kcal/mol

Physical Properties
Molecular Weight: 305.741 g/mol	logS: -3.44583	SlogP: 1.34967	Reactive groups: 0

Topological Properties
Globularity: 0.0719497	Sterimol/B1: 3.28275	Sterimol/B2: 3.63573	Sterimol/B3: 4.6002
Sterimol/B4: 6.82198	Sterimol/L: 14.3641

Surface and Volume Properties
Accessible surface: 513.484	Positive charged surface: 284.097	Negative charged surface: 224.953	Volume: 269.75
Hydrophobic surface: 386.466	Hydrophilic surface: 127.018

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00840724
CHEMDIV-ZINC00211872