SIAL-ZINC04565793

MMsINC code: MMs03923136

• Type: Neutral
• Formula: C₂₉H₄₆O₄
• SMILES: O(C(=O)C)C1CCC2(C(CCC3=C2CCC2(C)C3(CCC2C(CCC(O)=O)C)C)C1(C)C)C
• InChI: InChI=1/C29H46O4/c1-18(8-11-25(31)32)20-12-16-29(7)22-9-10-23-26(3,4)24(33-19(2)30)14-15-27(23,5)21(22)13-17-28(20,29)6/h18,20,23-24H,8-17H2,1-7H3,(H,31,32)/t18-,20+,23-,24-,27+,28+,29-/m0/s1

Potential Energy
Epot(MMFF94)=168.282 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 458.683 g/mol
• logS: -8.23828
• SlogP: 7.1683
• Reactive groups: 0

Topological Properties

• Globularity: 0.0745261
• Sterimol/B1: 3.66072
• Sterimol/B2: 4.06909
• Sterimol/B3: 4.26106
• Sterimol/B4: 7.3408
• Sterimol/L: 19.2249

Surface and Volume Properties

• Accessible surface: 709.401
• Positive charged surface: 480.731
• Negative charged surface: 228.671
• Volume: 473.25
• Hydrophobic surface: 488.183
• Hydrophilic surface: 221.218

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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