PUBCHEM-ZINC06093835

MMsINC code: MMs03540005

• Type: Neutral
• Formula: C₂₄H₃₄O₅
• SMILES: O(CC(O)=O)c1c2CC3C(Cc2ccc1)C(CCC(O)C1CCCCC1)C(O)C3
• InChI: InChI=1/C24H34O5/c25-21(15-5-2-1-3-6-15)10-9-18-19-11-16-7-4-8-23(29-14-24(27)28)20(16)12-17(19)13-22(18)26/h4,7-8,15,17-19,21-22,25-26H,1-3,5-6,9-14H2,(H,27,28)/t17-,18+,19-,21+,22+/m0/s1

Potential Energy
Epot(MMFF94)=93.025 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.531 g/mol
• logS: -4.71588
• SlogP: 3.58314
• Reactive groups: 0

Topological Properties

• Globularity: 0.0393646
• Sterimol/B1: 2.51631
• Sterimol/B2: 2.81149
• Sterimol/B3: 5.18025
• Sterimol/B4: 7.67029
• Sterimol/L: 21.3483

Surface and Volume Properties

• Accessible surface: 699.842
• Positive charged surface: 513.363
• Negative charged surface: 186.48
• Volume: 399.125
• Hydrophobic surface: 517.932
• Hydrophilic surface: 181.91

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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