MMsINC Database Search


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MMsINC code: MMs00091038

Type: Ionized
Formula: C₁₃H₁₂NO₂-

SMILES:

O=C([O-])CCc1[nH]c(cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1359 kcal/mol

Physical Properties
Molecular Weight: 214.244 g/mol	logS: -2.54944	SlogP: 1.36417	Reactive groups: 0

Topological Properties
Globularity: 0.0726949	Sterimol/B1: 3.21114	Sterimol/B2: 3.22745	Sterimol/B3: 3.37753
Sterimol/B4: 5.00589	Sterimol/L: 14.4126

Surface and Volume Properties
Accessible surface: 451.684	Positive charged surface: 243.565	Negative charged surface: 208.119	Volume: 213
Hydrophobic surface: 331.224	Hydrophilic surface: 120.46

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:

MMs00091037
ASINEX-ZINC00199907