PUBCHEM-ZINC06067895

MMsINC code: MMs03520862

• Type: Neutral
• Formula: C₂₃H₃₂O₆
• SMILES: OC1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)COC(=O)CCC(O)=O
• InChI: InChI=1/C23H32O6/c1-22-10-9-18-16(17(22)4-5-19(22)25)3-2-14-12-15(24)8-11-23(14,18)13-29-21(28)7-6-20(26)27/h12,16-19,25H,2-11,13H2,1H3,(H,26,27)/t16-,17-,18-,19-,22-,23+/m0/s1

Potential Energy
Epot(MMFF94)=121.394 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.503 g/mol
• logS: -3.36436
• SlogP: 3.2673
• Reactive groups: 1

Topological Properties

• Globularity: 0.161851
• Sterimol/B1: 2.97716
• Sterimol/B2: 3.62699
• Sterimol/B3: 5.28575
• Sterimol/B4: 8.4586
• Sterimol/L: 17.1488

Surface and Volume Properties

• Accessible surface: 639.033
• Positive charged surface: 436.291
• Negative charged surface: 202.742
• Volume: 383.875
• Hydrophobic surface: 414.991
• Hydrophilic surface: 224.042

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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