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MMsINC code: MMs00618130

Type: Neutral
Formula: C₁₄H₁₆O₃

SMILES:

O1c2c(cc(CC)c(O)c2)C(C)=C(CC)C1=O

InChI:

InChI=1/C14H16O3/c1-4-9-6-11-8(3)10(5-2)14(16)17-13(11)7-12(9)15/h6-7,15H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1339 kcal/mol

Physical Properties
Molecular Weight: 232.279 g/mol	logS: -3.94731	SlogP: 3.05707	Reactive groups: 0

Topological Properties
Globularity: 0.0519999	Sterimol/B1: 2.24128	Sterimol/B2: 2.85691	Sterimol/B3: 3.56977
Sterimol/B4: 5.7516	Sterimol/L: 13.7055

Surface and Volume Properties
Accessible surface: 446.292	Positive charged surface: 272.918	Negative charged surface: 173.375	Volume: 229.625
Hydrophobic surface: 309.12	Hydrophilic surface: 137.172

Pharmacophoric Properties
Hydrogen bond donors: 1	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.