PUBCHEM-ZINC05119438

MMsINC code: MMs03205357

• Type: Neutral
• Formula: C₂₃H₃₁NO₅
• SMILES: O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(CCC(O)CC1(O)CC3)C#N
• InChI: InChI=1/C23H31NO5/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17+,18-,20+,21-,22+,23+/m0/s1

Potential Energy
Epot(MMFF94)=162.111 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 401.503 g/mol
• logS: -2.97573
• SlogP: 2.22288
• Reactive groups: 0

Topological Properties

• Globularity: 0.115401
• Sterimol/B1: 3.71146
• Sterimol/B2: 3.85849
• Sterimol/B3: 4.79728
• Sterimol/B4: 5.22858
• Sterimol/L: 17.0467

Surface and Volume Properties

• Accessible surface: 575.996
• Positive charged surface: 378.162
• Negative charged surface: 197.834
• Volume: 376.75
• Hydrophobic surface: 323.829
• Hydrophilic surface: 252.167

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 1