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MMsINC code: MMs00847184

Type: Neutral
Formula: C₁₄H₁₆O₃

SMILES:

O1c2c(cc(O)cc2)C(=O)CC12CCCCC2

InChI:

InChI=1/C14H16O3/c15-10-4-5-13-11(8-10)12(16)9-14(17-13)6-2-1-3-7-14/h4-5,8,15H,1-3,6-7,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2793 kcal/mol

Physical Properties
Molecular Weight: 232.279 g/mol	logS: -2.88012	SlogP: 3.0603	Reactive groups: 0

Topological Properties
Globularity: 0.145966	Sterimol/B1: 2.40044	Sterimol/B2: 3.21563	Sterimol/B3: 4.2308
Sterimol/B4: 6.25556	Sterimol/L: 12.5326

Surface and Volume Properties
Accessible surface: 425.667	Positive charged surface: 282.944	Negative charged surface: 142.723	Volume: 222.5
Hydrophobic surface: 335.051	Hydrophilic surface: 90.616

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.