PUBCHEM-ZINC05291784

MMsINC code: MMs03234034

• Type: Neutral
• Formula: C₂₆H₃₈O₅
• SMILES: O(C(=O)C)C1CC2=CCC3C4CC=C(C(O)CCOC(=O)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C26H38O5/c1-16(27)30-14-11-24(29)23-8-7-21-20-6-5-18-15-19(31-17(2)28)9-12-25(18,3)22(20)10-13-26(21,23)4/h5,8,19-22,24,29H,6-7,9-15H2,1-4H3/t19-,20+,21-,22+,24+,25-,26-/m0/s1

Potential Energy
Epot(MMFF94)=136.634 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.585 g/mol
• logS: -5.77984
• SlogP: 4.7313
• Reactive groups: 0

Topological Properties

• Globularity: 0.0654463
• Sterimol/B1: 2.2828
• Sterimol/B2: 2.56121
• Sterimol/B3: 4.84112
• Sterimol/B4: 8.83239
• Sterimol/L: 20.1578

Surface and Volume Properties

• Accessible surface: 705.98
• Positive charged surface: 482.937
• Negative charged surface: 223.043
• Volume: 431.875
• Hydrophobic surface: 530.069
• Hydrophilic surface: 175.911

Pharmacophoric Properties

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