MMsINC Database Search


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MMsINC code: MMs02902466

Type: Ionized
Formula: C₁₃H₈Cl₂NO₂-

SMILES:

Clc1cccc(Cl)c1Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C13H9Cl2NO2/c14-9-5-3-6-10(15)12(9)16-11-7-2-1-4-8(11)13(17)18/h1-7,16H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2597 kcal/mol

Physical Properties
Molecular Weight: 281.118 g/mol	logS: -4.70363	SlogP: 3.1005	Reactive groups: 0

Topological Properties
Globularity: 0.134967	Sterimol/B1: 4.09903	Sterimol/B2: 4.15184	Sterimol/B3: 4.18939
Sterimol/B4: 4.9351	Sterimol/L: 12.7068

Surface and Volume Properties
Accessible surface: 439.181	Positive charged surface: 172.443	Negative charged surface: 266.738	Volume: 235.75
Hydrophobic surface: 367.252	Hydrophilic surface: 71.929

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:

MMs02902465
PUBCHEM-ZINC02569322