PUBCHEM-ZINC06031452

MMsINC code: MMs03504013

• Type: Neutral
• Formula: C₂₀H₂₈O₅
• SMILES: OC12C(C=C(C)C1=O)C1(O)C(C3C(C)(C)C3(O)CC1C)C=C(C2)CO
• InChI: InChI=1/C20H28O5/c1-10-5-14-18(23,16(10)22)8-12(9-21)6-13-15-17(3,4)19(15,24)7-11(2)20(13,14)25/h5-6,11,13-15,21,23-25H,7-9H2,1-4H3/t11-,13+,14-,15-,18-,19+,20-/m1/s1

Potential Energy
Epot(MMFF94)=141.931 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.439 g/mol
• logS: -1.4271
• SlogP: 0.9593
• Reactive groups: 1

Topological Properties

• Globularity: 0.215421
• Sterimol/B1: 2.36178
• Sterimol/B2: 3.60517
• Sterimol/B3: 4.31826
• Sterimol/B4: 9.40827
• Sterimol/L: 13.8286

Surface and Volume Properties

• Accessible surface: 548.729
• Positive charged surface: 384.288
• Negative charged surface: 164.441
• Volume: 333.5
• Hydrophobic surface: 344.759
• Hydrophilic surface: 203.97

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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