MMsINC Database Search


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MMsINC code: MMs03071215

Type: Ionized
Formula: C₁₈H₁₂Cl₂NO₂-

SMILES:

Clc1cc(ccc1Cl)-c1nc2c(c(c1)C(=O)[O-])c(ccc2C)C

InChI:

InChI=1/C18H13Cl2NO2/c1-9-3-4-10(2)17-16(9)12(18(22)23)8-15(21-17)11-5-6-13(19)14(20)7-11/h3-8H,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2299 kcal/mol

Physical Properties
Molecular Weight: 345.205 g/mol	logS: -6.70142	SlogP: 4.18894	Reactive groups: 0

Topological Properties
Globularity: 0.0343458	Sterimol/B1: 3.21954	Sterimol/B2: 3.40531	Sterimol/B3: 3.9995
Sterimol/B4: 7.12083	Sterimol/L: 15.7534

Surface and Volume Properties
Accessible surface: 548.766	Positive charged surface: 207.394	Negative charged surface: 331.206	Volume: 302.125
Hydrophobic surface: 461.647	Hydrophilic surface: 87.119

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03071214
PUBCHEM-ZINC03756548