MMsINC Database Search


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MMsINC code: MMs00862491

Type: Ionized
Formula: C₁₃H₁₂NO₃-

SMILES:

O=C(CCCC(=O)[O-])c1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H13NO3/c15-12(6-3-7-13(16)17)10-8-14-11-5-2-1-4-9(10)11/h1-2,4-5,8,14H,3,6-7H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.731 kcal/mol

Physical Properties
Molecular Weight: 230.243 g/mol	logS: -2.20159	SlogP: 1.2708	Reactive groups: 0

Topological Properties
Globularity: 0.0124239	Sterimol/B1: 2.37447	Sterimol/B2: 2.37685	Sterimol/B3: 2.48972
Sterimol/B4: 5.94737	Sterimol/L: 15.9187

Surface and Volume Properties
Accessible surface: 452.477	Positive charged surface: 241.558	Negative charged surface: 204.916	Volume: 219.25
Hydrophobic surface: 281.373	Hydrophilic surface: 171.104

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00862490
CHEMDIV-ZINC01088045