PUBCHEM-ZINC06067801

MMsINC code: MMs03520758

• Type: Neutral
• Formula: C₂₁H₃₂O₅
• SMILES: O1C2C3C(C4C(C2)(C(CC4)C(=O)CO)C1O)CCC1CC(O)CCC13C
• InChI: InChI=1/C21H32O5/c1-20-7-6-12(23)8-11(20)2-3-13-14-4-5-15(16(24)10-22)21(14)9-17(18(13)20)26-19(21)25/h11-15,17-19,22-23,25H,2-10H2,1H3/t11-,12-,13+,14+,15-,17+,18-,19+,20+,21-/m1/s1

Potential Energy
Epot(MMFF94)=167.29 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.482 g/mol
• logS: -3.24059
• SlogP: 1.8748
• Reactive groups: 1

Topological Properties

• Globularity: 0.184827
• Sterimol/B1: 2.18048
• Sterimol/B2: 3.96766
• Sterimol/B3: 5.18376
• Sterimol/B4: 6.44912
• Sterimol/L: 14.1878

Surface and Volume Properties

• Accessible surface: 539.762
• Positive charged surface: 415.718
• Negative charged surface: 124.044
• Volume: 345.875
• Hydrophobic surface: 367.134
• Hydrophilic surface: 172.628

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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