AURORAFEINCHEMIE-ZINC04024964

MMsINC code: MMs00461181

• Type: Neutral
• Formula: C₂₆H₄₂O₄
• SMILES: O(C)C1C=C2C(C3CCC(C(CCC(OC)=O)C)C13C)CCC1CC(O)CCC12C
• InChI: InChI=1/C26H42O4/c1-16(6-11-24(28)30-5)20-9-10-21-19-8-7-17-14-18(27)12-13-25(17,2)22(19)15-23(29-4)26(20,21)3/h15-21,23,27H,6-14H2,1-5H3/t16-,17-,18+,19+,20-,21-,23-,25-,26+/m0/s1

Potential Energy
Epot(MMFF94)=223.477 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.618 g/mol
• logS: -5.99207
• SlogP: 5.1405
• Reactive groups: 1

Topological Properties

• Globularity: 0.101512
• Sterimol/B1: 2.75357
• Sterimol/B2: 3.86762
• Sterimol/B3: 5.73872
• Sterimol/B4: 6.184
• Sterimol/L: 19.3084

Surface and Volume Properties

• Accessible surface: 659.847
• Positive charged surface: 528.67
• Negative charged surface: 131.177
• Volume: 428.5
• Hydrophobic surface: 533.09
• Hydrophilic surface: 126.757

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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: 1