MMsINC Database Search


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MMsINC code: MMs02353061

Type: Neutral
Formula: C₁₃H₁₂O₄

SMILES:

O1CC\C(=C\OC(=O)Cc2ccccc2)\C1=O

InChI:

InChI=1/C13H12O4/c14-12(8-10-4-2-1-3-5-10)17-9-11-6-7-16-13(11)15/h1-5,9H,6-8H2/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0644 kcal/mol

Physical Properties
Molecular Weight: 232.235 g/mol	logS: -2.45764	SlogP: 1.60307	Reactive groups: 0

Topological Properties
Globularity: 0.0657199	Sterimol/B1: 2.6826	Sterimol/B2: 3.60095	Sterimol/B3: 3.6815
Sterimol/B4: 4.68502	Sterimol/L: 15.6101

Surface and Volume Properties
Accessible surface: 460.524	Positive charged surface: 279.517	Negative charged surface: 181.006	Volume: 217.375
Hydrophobic surface: 365.02	Hydrophilic surface: 95.504

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

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Ions/Tautomers related molecules: no related molecules available.