AURORAFEINCHEMIE-ZINC04029478

MMsINC code: MMs00463453

• Type: Neutral
• Formula: C₂₅H₃₆O₅
• SMILES: O(C(=O)CCC(O)=O)C1CC2CCC3C4CC=C(C(=O)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C25H36O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h6,16-18,20-21H,4-5,7-14H2,1-3H3,(H,27,28)/t16-,17-,18+,20+,21-,24-,25+/m0/s1

Potential Energy
Epot(MMFF94)=105.872 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.558 g/mol
• logS: -6.4918
• SlogP: 4.931
• Reactive groups: 1

Topological Properties

• Globularity: 0.0544172
• Sterimol/B1: 3.26877
• Sterimol/B2: 3.46552
• Sterimol/B3: 4.28561
• Sterimol/B4: 5.79017
• Sterimol/L: 22.0863

Surface and Volume Properties

• Accessible surface: 666.639
• Positive charged surface: 464.237
• Negative charged surface: 202.402
• Volume: 410.5
• Hydrophobic surface: 471.168
• Hydrophilic surface: 195.471

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1