NCID-ZINC03947454

MMsINC code: MMs02381971

• 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)=240.773 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: 0.153766
• Sterimol/B1: 2.43531
• Sterimol/B2: 3.73652
• Sterimol/B3: 4.84421
• Sterimol/B4: 7.41143
• Sterimol/L: 16.3757

Surface and Volume Properties

• Accessible surface: 640.555
• Positive charged surface: 453.978
• Negative charged surface: 186.577
• Volume: 471
• Hydrophobic surface: 425.8
• Hydrophilic surface: 214.755

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