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MMsINC code: MMs03745852

Type: Tautomer
Formula: C₁₃H₁₂O₄

SMILES:

O(C(=O)C(=O)CC(=O)\C=C/c1ccccc1)C

InChI:

InChI=1/C13H12O4/c1-17-13(16)12(15)9-11(14)8-7-10-5-3-2-4-6-10/h2-8H,9H2,1H3/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0827 kcal/mol

Physical Properties
Molecular Weight: 232.235 g/mol	logS: -2.81705	SlogP: 1.4011	Reactive groups: 1

Topological Properties
Globularity: 0.0449297	Sterimol/B1: 2.6455	Sterimol/B2: 3.36704	Sterimol/B3: 3.43566
Sterimol/B4: 5.74849	Sterimol/L: 14.3386

Surface and Volume Properties
Accessible surface: 466.917	Positive charged surface: 292.493	Negative charged surface: 174.424	Volume: 221.125
Hydrophobic surface: 377.171	Hydrophilic surface: 89.746

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	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:

MMs03745851
PUBCHEM-ZINC06458795