MMsINC Database Search


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MMsINC code: MMs00751839

Type: Neutral
Formula: C₁₃H₁₆O₄

SMILES:

O(CC=C)c1c(C(OC)=O)c(cc(O)c1C)C

InChI:

InChI=1/C13H16O4/c1-5-6-17-12-9(3)10(14)7-8(2)11(12)13(15)16-4/h5,7,14H,1,6H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8683 kcal/mol

Physical Properties
Molecular Weight: 236.267 g/mol	logS: -2.58566	SlogP: 2.36044	Reactive groups: 0

Topological Properties
Globularity: 0.0765649	Sterimol/B1: 2.58799	Sterimol/B2: 3.47737	Sterimol/B3: 5.02078
Sterimol/B4: 6.36551	Sterimol/L: 12.6731

Surface and Volume Properties
Accessible surface: 469.854	Positive charged surface: 303.933	Negative charged surface: 165.921	Volume: 233.625
Hydrophobic surface: 335.059	Hydrophilic surface: 134.795

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.