PUBCHEM-ZINC06030960

MMsINC code: MMs03503472

• Type: Neutral
• Formula: C₁₅H₂₂O₃
• SMILES: OC1C2C(=C(C1)C)C(CCC2C)\C=C(/C(O)=O)\C
• InChI: InChI=1/C15H22O3/c1-8-4-5-11(6-10(3)15(17)18)13-9(2)7-12(16)14(8)13/h6,8,11-12,14,16H,4-5,7H2,1-3H3,(H,17,18)/b10-6-/t8-,11-,12+,14-/m1/s1

Potential Energy
Epot(MMFF94)=71.9918 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 250.338 g/mol
• logS: -2.50586
• SlogP: 2.7607
• Reactive groups: 0

Topological Properties

• Globularity: 0.101001
• Sterimol/B1: 2.46649
• Sterimol/B2: 3.20365
• Sterimol/B3: 3.28835
• Sterimol/B4: 7.20812
• Sterimol/L: 12.5438

Surface and Volume Properties

• Accessible surface: 468.55
• Positive charged surface: 345.789
• Negative charged surface: 122.761
• Volume: 254.875
• Hydrophobic surface: 326.228
• Hydrophilic surface: 142.322

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1