NCID-ZINC04097798

MMsINC code: MMs02382637

• Type: Neutral
• Formula: C₃₂H₄₈O₈
• SMILES: OC1CC2(C3CC=C4C(CCC(O)C4(C)C)C3(CO)C(=O)CC2(C)C1C(O)(C(=O)\C=C\C(OC(=O)C)(C)C)C)C
• InChI: InChI=1/C32H48O8/c1-18(34)40-27(2,3)14-13-24(37)31(8,39)26-21(35)15-29(6)22-11-9-19-20(10-12-23(36)28(19,4)5)32(22,17-33)25(38)16-30(26,29)7/h9,13-14,20-23,26,33,35-36,39H,10-12,15-17H2,1-8H3/b14-13+/t20-,21-,22+,23+,26+,29+,30-,31+,32+/m1/s1

Potential Energy
Epot(MMFF94)=384.559 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 560.728 g/mol
• logS: -4.14817
• SlogP: 3.2927
• Reactive groups: 1

Topological Properties

• Globularity: 0.0823605
• Sterimol/B1: 3.23615
• Sterimol/B2: 3.90644
• Sterimol/B3: 5.65716
• Sterimol/B4: 6.91989
• Sterimol/L: 20.3229

Surface and Volume Properties

• Accessible surface: 792.588
• Positive charged surface: 538.758
• Negative charged surface: 253.83
• Volume: 535.25
• Hydrophobic surface: 492.907
• Hydrophilic surface: 299.681

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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