PUBCHEM-ZINC06067523

MMsINC code: MMs03520474

• Type: Neutral
• Formula: C₂₁H₃₂O₅
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(O)CO
• InChI: InChI=1/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-18,22,24-26H,3-8,10-11H2,1-2H3/t14-,15-,16-,17+,18+,19-,20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=183.391 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.482 g/mol
• logS: -2.40088
• SlogP: 1.5734
• Reactive groups: 1

Topological Properties

• Globularity: 0.105804
• Sterimol/B1: 2.05816
• Sterimol/B2: 3.2585
• Sterimol/B3: 5.26285
• Sterimol/B4: 5.35987
• Sterimol/L: 16.7325

Surface and Volume Properties

• Accessible surface: 541.846
• Positive charged surface: 385.342
• Negative charged surface: 156.504
• Volume: 349.5
• Hydrophobic surface: 344.846
• Hydrophilic surface: 197

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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