MMsINC Database Search


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MMsINC code: MMs02251925

Type: Ionized
Formula: C₁₄H₉ClNO₂-

SMILES:

Clc1ccc(cc1)\C=N\c1ccccc1C(=O)[O-]

InChI:

InChI=1/C14H10ClNO2/c15-11-7-5-10(6-8-11)9-16-13-4-2-1-3-12(13)14(17)18/h1-9H,(H,17,18)/p-1/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.902 kcal/mol

Physical Properties
Molecular Weight: 258.684 g/mol	logS: -4.27376	SlogP: 2.4541	Reactive groups: 0

Topological Properties
Globularity: 0.0813133	Sterimol/B1: 3.15684	Sterimol/B2: 3.62986	Sterimol/B3: 3.9709
Sterimol/B4: 4.76827	Sterimol/L: 15.488

Surface and Volume Properties
Accessible surface: 467.464	Positive charged surface: 199.042	Negative charged surface: 268.422	Volume: 234.375
Hydrophobic surface: 382.963	Hydrophilic surface: 84.501

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:

MMs02251924
NCID-ZINC01598358