PUBCHEM-ZINC06030961

MMsINC code: MMs03503474

• 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)=59.7623 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: 0.115524
• Sterimol/B1: 2.93774
• Sterimol/B2: 3.29667
• Sterimol/B3: 3.77619
• Sterimol/B4: 6.34757
• Sterimol/L: 13.3209

Surface and Volume Properties

• Accessible surface: 473.619
• Positive charged surface: 337.568
• Negative charged surface: 136.051
• Volume: 255.75
• Hydrophobic surface: 315.146
• Hydrophilic surface: 158.473

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