PUBCHEM-ZINC05226998

MMsINC code: MMs03225692

• Type: Neutral
• Formula: C₂₃H₃₀O₅
• SMILES: O=C1CCC2(C3C(C4CCC(C(=O)COC(=O)C)C4(CC3)C)CCC2=C1)C=O
• InChI: InChI=1/C23H30O5/c1-14(25)28-12-21(27)20-6-5-18-17-4-3-15-11-16(26)7-10-23(15,13-24)19(17)8-9-22(18,20)2/h11,13,17-20H,3-10,12H2,1-2H3/t17-,18-,19-,20-,22+,23+/m1/s1

Potential Energy
Epot(MMFF94)=110.012 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.488 g/mol
• logS: -5.18876
• SlogP: 3.4457
• Reactive groups: 1

Topological Properties

• Globularity: 0.0950871
• Sterimol/B1: 3.50914
• Sterimol/B2: 4.01397
• Sterimol/B3: 4.57118
• Sterimol/B4: 6.61884
• Sterimol/L: 17.8157

Surface and Volume Properties

• Accessible surface: 604.322
• Positive charged surface: 381.395
• Negative charged surface: 222.927
• Volume: 372.25
• Hydrophobic surface: 438.828
• Hydrophilic surface: 165.494

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• 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