NCID-ZINC05085862

MMsINC code: MMs02439096

• Type: Neutral
• Formula: C₃₂H₄₆O₈
• SMILES: OC1CC2(C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC2(C)C1C(O)(C(=O)\C=C/C(OC(=O)C)(C)C)C)C
• InChI: InChI=1/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12-/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1

Potential Energy
Epot(MMFF94)=456.467 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 558.712 g/mol
• logS: -4.8075
• SlogP: 3.4993
• Reactive groups: 1

Topological Properties

• Globularity: 0.110521
• Sterimol/B1: 3.36366
• Sterimol/B2: 4.01599
• Sterimol/B3: 5.22214
• Sterimol/B4: 7.11375
• Sterimol/L: 19.7174

Surface and Volume Properties

• Accessible surface: 746.515
• Positive charged surface: 478.612
• Negative charged surface: 267.902
• Volume: 524.5
• Hydrophobic surface: 459.861
• Hydrophilic surface: 286.654

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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