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MMsINC code: MMs03418779

Type: Neutral
Formula: C₁₃H₁₆O₅

SMILES:

O(C)c1cc(cc(OC)c1O)\C=C\C(OCC)=O

InChI:

InChI=1/C13H16O5/c1-4-18-12(14)6-5-9-7-10(16-2)13(15)11(8-9)17-3/h5-8,15H,4H2,1-3H3/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7626 kcal/mol

Physical Properties
Molecular Weight: 252.266 g/mol	logS: -2.33845	SlogP: 1.9857	Reactive groups: 0

Topological Properties
Globularity: 0.0148107	Sterimol/B1: 2.38227	Sterimol/B2: 2.47599	Sterimol/B3: 4.83655
Sterimol/B4: 6.11321	Sterimol/L: 15.5011

Surface and Volume Properties
Accessible surface: 507.952	Positive charged surface: 371.305	Negative charged surface: 136.647	Volume: 238.625
Hydrophobic surface: 376.648	Hydrophilic surface: 131.304

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.