PUBCHEM-ZINC06067155

MMsINC code: MMs03520085

• Type: Neutral
• Formula: C₂₈H₄₆O₂
• SMILES: OC1C\C(=C\C=C/2\C3CCC(C(\C=C/C(C(O)(C)C)C)C)C3(CCC\2)C)\C(CC1)C
• InChI: InChI=1/C28H46O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,19-21,24-26,29-30H,7-8,10,14-18H2,1-6H3/b11-9-,22-12+,23-13-/t19-,20+,21-,24-,25+,26-,28+/m0/s1

Potential Energy
Epot(MMFF94)=219.217 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.674 g/mol
• logS: -8.17468
• SlogP: 6.8358
• Reactive groups: 0

Topological Properties

• Globularity: 0.103486
• Sterimol/B1: 4.093
• Sterimol/B2: 4.10536
• Sterimol/B3: 4.49234
• Sterimol/B4: 7.50493
• Sterimol/L: 17.2267

Surface and Volume Properties

• Accessible surface: 688.945
• Positive charged surface: 508.551
• Negative charged surface: 180.394
• Volume: 452.125
• Hydrophobic surface: 509.386
• Hydrophilic surface: 179.559

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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