MMsINC Database Search


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MMsINC code: MMs00094964

Type: Ionized
Formula: C₁₃H₁₁O₄-

SMILES:

o1ccc(C(=O)[O-])c1COc1ccc(cc1)C

InChI:

InChI=1/C13H12O4/c1-9-2-4-10(5-3-9)17-8-12-11(13(14)15)6-7-16-12/h2-7H,8H2,1H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2262 kcal/mol

Physical Properties
Molecular Weight: 231.227 g/mol	logS: -3.6585	SlogP: 1.79692	Reactive groups: 0

Topological Properties
Globularity: 0.0085108	Sterimol/B1: 2.39015	Sterimol/B2: 2.52094	Sterimol/B3: 4.15842
Sterimol/B4: 4.58881	Sterimol/L: 14.6984

Surface and Volume Properties
Accessible surface: 458.983	Positive charged surface: 225.071	Negative charged surface: 233.911	Volume: 217.625
Hydrophobic surface: 355.943	Hydrophilic surface: 103.04

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:

MMs00094963
ASINEX-ZINC00229868