MMsINC Database Search


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MMsINC code: MMs02441093

Type: Neutral
Formula: C₁₃H₁₄O₅

SMILES:

O(\C(=C/C(OC)=O)\C(OC)=O)c1cc(ccc1)C

InChI:

InChI=1/C13H14O5/c1-9-5-4-6-10(7-9)18-11(13(15)17-3)8-12(14)16-2/h4-8H,1-3H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5092 kcal/mol

Physical Properties
Molecular Weight: 250.25 g/mol	logS: -3.20536	SlogP: 1.60372	Reactive groups: 0

Topological Properties
Globularity: 0.179091	Sterimol/B1: 2.00947	Sterimol/B2: 3.34857	Sterimol/B3: 5.90487
Sterimol/B4: 6.75611	Sterimol/L: 13.9215

Surface and Volume Properties
Accessible surface: 490.06	Positive charged surface: 340.366	Negative charged surface: 149.694	Volume: 235.5
Hydrophobic surface: 432.495	Hydrophilic surface: 57.565

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.