MMsINC Database Search


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MMsINC code: MMs00939326

Type: Ionized
Formula: C₁₅H₁₂Cl₂NO₂-

SMILES:

Clc1cc(Cl)ccc1CNc1ccc(cc1)CC(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0171 kcal/mol

Physical Properties
Molecular Weight: 309.172 g/mol	logS: -4.70914	SlogP: 3.16427	Reactive groups: 0

Topological Properties
Globularity: 0.0718595	Sterimol/B1: 2.42542	Sterimol/B2: 3.58353	Sterimol/B3: 4.80834
Sterimol/B4: 4.83535	Sterimol/L: 17.1644

Surface and Volume Properties
Accessible surface: 527.29	Positive charged surface: 217.003	Negative charged surface: 310.288	Volume: 272.625
Hydrophobic surface: 426.227	Hydrophilic surface: 101.063

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs00939325
CHEMDIV-ZINC04636458