NCID-ZINC05081012

MMsINC code: MMs02437467

• Type: Neutral
• Formula: C₃₀H₄₆O₄
• SMILES: OC1CC2(C(C3C=CC4C(CCC5C(C)(C)C(=O)CCC45C)(C)C3(CC2)C)CC1(C)C)C(O)=O
• InChI: InChI=1/C30H46O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,24(33)34)17-23(25)32/h8-9,18-21,23,32H,10-17H2,1-7H3,(H,33,34)/t18-,19+,20-,21+,23-,27+,28+,29-,30-/m0/s1

Potential Energy
Epot(MMFF94)=254.196 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 470.694 g/mol
• logS: -6.7292
• SlogP: 6.2685
• Reactive groups: 0

Topological Properties

• Globularity: 0.203956
• Sterimol/B1: 2.65068
• Sterimol/B2: 2.96
• Sterimol/B3: 6.91655
• Sterimol/B4: 6.9562
• Sterimol/L: 15.8105

Surface and Volume Properties

• Accessible surface: 633.016
• Positive charged surface: 435.512
• Negative charged surface: 197.504
• Volume: 470.5
• Hydrophobic surface: 397.668
• Hydrophilic surface: 235.348

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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: 0