NCID-ZINC05081074

MMsINC code: MMs02437512

• Type: Neutral
• Formula: C₃₁H₄₈O₄
• SMILES: OC1CC2(C=3C(CCC2(C)C1C(CCC=C(C)C)C(OC)=O)C1(C(CC=3)C(C)(C)C(=O)CC1)C)C
• InChI: InChI=1/C31H48O4/c1-19(2)10-9-11-20(27(34)35-8)26-23(32)18-31(7)22-12-13-24-28(3,4)25(33)15-16-29(24,5)21(22)14-17-30(26,31)6/h10,12,20-21,23-24,26,32H,9,11,13-18H2,1-8H3/t20-,21-,23-,24+,26-,29-,30-,31+/m1/s1

Potential Energy
Epot(MMFF94)=230.692 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 484.721 g/mol
• logS: -6.96341
• SlogP: 6.6671
• Reactive groups: 0

Topological Properties

• Globularity: 0.100246
• Sterimol/B1: 3.67723
• Sterimol/B2: 4.54183
• Sterimol/B3: 5.56653
• Sterimol/B4: 7.49175
• Sterimol/L: 18.2799

Surface and Volume Properties

• Accessible surface: 742.003
• Positive charged surface: 520.453
• Negative charged surface: 221.55
• Volume: 503.25
• Hydrophobic surface: 567.943
• Hydrophilic surface: 174.06

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0