MMsINC Database Search


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MMsINC code: MMs00083532

Type: Ionized
Formula: C₁₃H₁₂NO₃-

SMILES:

O=C1c2c(N(C=C1C(=O)[O-])C(C)C)cccc2

InChI:

InChI=1/C13H13NO3/c1-8(2)14-7-10(13(16)17)12(15)9-5-3-4-6-11(9)14/h3-8H,1-2H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7735 kcal/mol

Physical Properties
Molecular Weight: 230.243 g/mol	logS: -2.95891	SlogP: 0.7315	Reactive groups: 1

Topological Properties
Globularity: 0.125333	Sterimol/B1: 2.14092	Sterimol/B2: 3.1348	Sterimol/B3: 4.76272
Sterimol/B4: 7.74105	Sterimol/L: 11.0199

Surface and Volume Properties
Accessible surface: 428.343	Positive charged surface: 218.389	Negative charged surface: 209.954	Volume: 218.625
Hydrophobic surface: 262.959	Hydrophilic surface: 165.384

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:

MMs00083531
ASINEX-ZINC00168695