MMsINC Database Search


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MMsINC code: MMs00274917

Type: Ionized
Formula: C₁₃H₁₂NO₂-

SMILES:

O=C([O-])c1c2[nH]c3CCCCc3c2ccc1

InChI:

InChI=1/C13H13NO2/c15-13(16)10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h3,5-6,14H,1-2,4,7H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9089 kcal/mol

Physical Properties
Molecular Weight: 214.244 g/mol	logS: -2.99344	SlogP: 1.41014	Reactive groups: 0

Topological Properties
Globularity: 0.0353294	Sterimol/B1: 2.57782	Sterimol/B2: 2.86735	Sterimol/B3: 2.95856
Sterimol/B4: 6.61817	Sterimol/L: 12.2023

Surface and Volume Properties
Accessible surface: 404.837	Positive charged surface: 249.894	Negative charged surface: 148.571	Volume: 204.625
Hydrophobic surface: 306.271	Hydrophilic surface: 98.566

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:

MMs00274916
ASINEX-ZINC02565607