MMsINC Database Search


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MMsINC code: MMs00321493

Type: Ionized
Formula: C₁₃H₁₂NO₂-

SMILES:

O=C([O-])C1Nc2c(C3C1CC=C3)cccc2

InChI:

InChI=1/C13H13NO2/c15-13(16)12-10-6-3-5-8(10)9-4-1-2-7-11(9)14-12/h1-5,7-8,10,12,14H,6H2,(H,15,16)/p-1/t8-,10-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9306 kcal/mol

Physical Properties
Molecular Weight: 214.244 g/mol	logS: -2.10897	SlogP: 0.8903	Reactive groups: 0

Topological Properties
Globularity: 0.145207	Sterimol/B1: 2.96268	Sterimol/B2: 3.58699	Sterimol/B3: 3.87384
Sterimol/B4: 5.19677	Sterimol/L: 11.1271

Surface and Volume Properties
Accessible surface: 394.067	Positive charged surface: 232.591	Negative charged surface: 161.475	Volume: 205.5
Hydrophobic surface: 277.35	Hydrophilic surface: 116.717

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs00321492
ASINEX-ZINC04245156