PUBCHEM-ZINC06036107

MMsINC code: MMs03505876

• Type: Neutral
• Formula: C₂₅H₃₈O₄
• SMILES: O(C(=O)C)C1CC2=CCC3C4CCC(C(CC(O)=O)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C25H38O4/c1-15(13-23(27)28)20-7-8-21-19-6-5-17-14-18(29-16(2)26)9-11-24(17,3)22(19)10-12-25(20,21)4/h5,15,18-22H,6-14H2,1-4H3,(H,27,28)/t15-,18-,19+,20-,21+,22+,24+,25-/m1/s1

Potential Energy
Epot(MMFF94)=136.915 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.575 g/mol
• logS: -7.30257
• SlogP: 5.6079
• Reactive groups: 0

Topological Properties

• Globularity: 0.078343
• Sterimol/B1: 2.76092
• Sterimol/B2: 3.05724
• Sterimol/B3: 4.67093
• Sterimol/B4: 6.21611
• Sterimol/L: 19.4622

Surface and Volume Properties

• Accessible surface: 636.568
• Positive charged surface: 444.523
• Negative charged surface: 192.045
• Volume: 407.125
• Hydrophobic surface: 463.839
• Hydrophilic surface: 172.729

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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: 1