PUBCHEM-ZINC06036754

MMsINC code: MMs03506651

• Type: Neutral
• Formula: C₂₇H₄₄O₄
• SMILES: OC1C\C(=C/C=C/2\C3CCC(C(CC(O)C(O)C(O)(C)C)C)C3(CCC\2)C)\C(CC1)=C
• InChI: InChI=1/C27H44O4/c1-17-8-11-21(28)16-20(17)10-9-19-7-6-14-27(5)22(12-13-23(19)27)18(2)15-24(29)25(30)26(3,4)31/h9-10,18,21-25,28-31H,1,6-8,11-16H2,2-5H3/b19-9-,20-10+/t18-,21-,22-,23+,24+,25+,27-/m1/s1

Potential Energy
Epot(MMFF94)=216.123 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 432.645 g/mol
• logS: -6.86364
• SlogP: 4.6755
• Reactive groups: 0

Topological Properties

• Globularity: 0.0727252
• Sterimol/B1: 3.5051
• Sterimol/B2: 4.29868
• Sterimol/B3: 4.63257
• Sterimol/B4: 7.87503
• Sterimol/L: 18.9259

Surface and Volume Properties

• Accessible surface: 721.779
• Positive charged surface: 516.678
• Negative charged surface: 205.101
• Volume: 454.375
• Hydrophobic surface: 495.787
• Hydrophilic surface: 225.992

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1