AURORAFEINCHEMIE-ZINC06780241

MMsINC code: MMs00482012

• Type: Neutral
• Formula: C₂₉H₄₆O₃
• SMILES: OC1CCC2(C(CCC3(C2CC=C2C4CC(CCC4(CCC23)C)(C(O)=O)C)C)C1(C)C)C
• InChI: InChI=1/C29H46O3/c1-25(2)21-10-13-28(5)19-9-12-26(3)15-16-27(4,24(31)32)17-20(26)18(19)7-8-22(28)29(21,6)14-11-23(25)30/h7,19-23,30H,8-17H2,1-6H3,(H,31,32)/t19-,20-,21-,22+,23-,26+,27-,28+,29+/m1/s1

Potential Energy
Epot(MMFF94)=179.546 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 442.684 g/mol
• logS: -8.10653
• SlogP: 6.8435
• Reactive groups: 0

Topological Properties

• Globularity: 0.165913
• Sterimol/B1: 2.24003
• Sterimol/B2: 4.36549
• Sterimol/B3: 5.34252
• Sterimol/B4: 6.75169
• Sterimol/L: 15.9973

Surface and Volume Properties

• Accessible surface: 642.731
• Positive charged surface: 459.226
• Negative charged surface: 183.505
• Volume: 457.25
• Hydrophobic surface: 436.254
• Hydrophilic surface: 206.477

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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