NCID-ZINC03947456

MMsINC code: MMs02381975

• Type: Neutral
• Formula: C₃₀H₄₈O₃
• SMILES: OC1CCC2(C(CCC3(C2CC=C2C4C(C)C(CCC4(CCC23C)C(O)=O)C)C)C1(C)C)C
• InChI: InChI=1/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22-,23-,24-,27-,28+,29-,30+/m0/s1

Potential Energy
Epot(MMFF94)=310.365 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 456.711 g/mol
• logS: -8.62175
• SlogP: 7.0895
• Reactive groups: 0

Topological Properties

• Globularity: 0.12966
• Sterimol/B1: 2.14472
• Sterimol/B2: 2.45322
• Sterimol/B3: 5.58735
• Sterimol/B4: 6.76725
• Sterimol/L: 16.7506

Surface and Volume Properties

• Accessible surface: 645.781
• Positive charged surface: 466.861
• Negative charged surface: 178.921
• Volume: 469
• Hydrophobic surface: 449.109
• Hydrophilic surface: 196.672

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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