AURORAFEINCHEMIE-ZINC04264811

MMsINC code: MMs00469122

• Type: Neutral
• Formula: C₂₉H₄₀O₃
• SMILES: O(C(=O)C)C1CC2CCC3C4CCC(O)(\C=C\c5ccccc5)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C29H40O3/c1-20(30)32-23-12-15-27(2)22(19-23)9-10-24-25(27)13-16-28(3)26(24)14-18-29(28,31)17-11-21-7-5-4-6-8-21/h4-8,11,17,22-26,31H,9-10,12-16,18-19H2,1-3H3/b17-11+/t22-,23-,24-,25+,26-,27+,28-,29+/m1/s1

Potential Energy
Epot(MMFF94)=162.395 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 436.636 g/mol
• logS: -7.54421
• SlogP: 6.4053
• Reactive groups: 0

Topological Properties

• Globularity: 0.14211
• Sterimol/B1: 2.19767
• Sterimol/B2: 3.24766
• Sterimol/B3: 5.14772
• Sterimol/B4: 10.4775
• Sterimol/L: 16.6859

Surface and Volume Properties

• Accessible surface: 704.301
• Positive charged surface: 470.09
• Negative charged surface: 234.21
• Volume: 453.5
• Hydrophobic surface: 611.581
• Hydrophilic surface: 92.72

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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