NCID-ZINC05437140

MMsINC code: MMs02461718

• Type: Neutral
• Formula: C₃₀H₄₈O₇
• SMILES: OC1C(C2CCC3(C(CC=C4C5CC(CCC5(C(O)=O)C(O)CC34C)(C)C)C2(CC1O)C)C)(CO)CO
• InChI: InChI=1/C30H48O7/c1-25(2)10-11-30(24(36)37)18(12-25)17-6-7-20-26(3)13-19(33)23(35)29(15-31,16-32)21(26)8-9-27(20,4)28(17,5)14-22(30)34/h6,18-23,31-35H,7-16H2,1-5H3,(H,36,37)/t18-,19-,20-,21+,22-,23-,26+,27-,28+,30-/m0/s1

Potential Energy
Epot(MMFF94)=362.3 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 520.707 g/mol
• logS: -5.81328
• SlogP: 3.12
• Reactive groups: 0

Topological Properties

• Globularity: 0.116648
• Sterimol/B1: 2.89046
• Sterimol/B2: 2.89538
• Sterimol/B3: 5.80704
• Sterimol/B4: 6.78557
• Sterimol/L: 17.3323

Surface and Volume Properties

• Accessible surface: 695.974
• Positive charged surface: 530.617
• Negative charged surface: 165.357
• Volume: 494
• Hydrophobic surface: 385.841
• Hydrophilic surface: 310.133

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0