MMsINC Database Search


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MMsINC code: MMs03071179

Type: Ionized
Formula: C₁₈H₁₂Cl₂NO₂-

SMILES:

Clc1ccc(Cl)cc1-c1nc2c(cc(cc2C)C)c(c1)C(=O)[O-]

InChI:

InChI=1/C18H13Cl2NO2/c1-9-5-10(2)17-12(6-9)13(18(22)23)8-16(21-17)14-7-11(19)3-4-15(14)20/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)=71.0332 kcal/mol

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

Topological Properties
Globularity: 0.059145	Sterimol/B1: 4.20231	Sterimol/B2: 4.23028	Sterimol/B3: 5.10396
Sterimol/B4: 6.19249	Sterimol/L: 15.1768

Surface and Volume Properties
Accessible surface: 554.351	Positive charged surface: 224.261	Negative charged surface: 322.167	Volume: 302.75
Hydrophobic surface: 464.404	Hydrophilic surface: 89.947

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:

MMs03071178
PUBCHEM-ZINC03756485