PUBCHEM-ZINC06037984

MMsINC code: MMs03508067

• Type: Neutral
• Formula: C₁₈H₂₈O₄
• SMILES: OC(=O)C1C(C2C(CC(CC2C)C)C=C1C)(C(=O)CCO)C
• InChI: InChI=1/C18H28O4/c1-10-7-11(2)15-13(8-10)9-12(3)16(17(21)22)18(15,4)14(20)5-6-19/h9-11,13,15-16,19H,5-8H2,1-4H3,(H,21,22)/t10-,11-,13-,15+,16-,18-/m0/s1

Potential Energy
Epot(MMFF94)=109.059 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 308.418 g/mol
• logS: -3.68332
• SlogP: 2.9033
• Reactive groups: 1

Topological Properties

• Globularity: 0.24191
• Sterimol/B1: 2.61081
• Sterimol/B2: 2.90952
• Sterimol/B3: 4.97379
• Sterimol/B4: 8.22453
• Sterimol/L: 12.7766

Surface and Volume Properties

• Accessible surface: 503.055
• Positive charged surface: 357.686
• Negative charged surface: 145.37
• Volume: 306.125
• Hydrophobic surface: 329.109
• Hydrophilic surface: 173.946

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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