MMsINC Database Search


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MMsINC code: MMs02110067

Type: Ionized
Formula: C₁₃H₁₃O₄-

SMILES:

O(CC=C)c1cc(cc(OCC=C)c1)C(=O)[O-]

InChI:

InChI=1/C13H14O4/c1-3-5-16-11-7-10(13(14)15)8-12(9-11)17-6-4-2/h3-4,7-9H,1-2,5-6H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.362 kcal/mol

Physical Properties
Molecular Weight: 233.243 g/mol	logS: -2.70795	SlogP: 1.1797	Reactive groups: 0

Topological Properties
Globularity: 0.0383649	Sterimol/B1: 2.09758	Sterimol/B2: 2.34095	Sterimol/B3: 3.21749
Sterimol/B4: 9.18576	Sterimol/L: 14.4095

Surface and Volume Properties
Accessible surface: 492.858	Positive charged surface: 265.444	Negative charged surface: 227.415	Volume: 232.125
Hydrophobic surface: 271.61	Hydrophilic surface: 221.248

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02110066
KEYORGANICS-ZINC02383809