MMsINC Database Search


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MMsINC code: MMs01331534

Type: Ionized
Formula: C₁₄H₁₁O₄-

SMILES:

O(c1ccc(OCC(=O)[O-])cc1)c1ccccc1

InChI:

InChI=1/C14H12O4/c15-14(16)10-17-11-6-8-13(9-7-11)18-12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5889 kcal/mol

Physical Properties
Molecular Weight: 243.238 g/mol	logS: -3.47426	SlogP: 1.6076	Reactive groups: 0

Topological Properties
Globularity: 0.0770274	Sterimol/B1: 2.19865	Sterimol/B2: 3.27616	Sterimol/B3: 3.69196
Sterimol/B4: 5.63888	Sterimol/L: 15.3586

Surface and Volume Properties
Accessible surface: 473.091	Positive charged surface: 245.925	Negative charged surface: 227.165	Volume: 228.125
Hydrophobic surface: 368.068	Hydrophilic surface: 105.023

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:

MMs01331533
ENAMINE-ZINC03252551