PUBCHEM-ZINC06036605

MMsINC code: MMs03506503

• Type: Neutral
• Formula: C₂₀H₃₀O₇
• SMILES: O(C(=O)C(CO)C)C1CC(C=C)(C)C(C(CO)=C)C(O)C1C(C(OC)=O)=C
• InChI: InChI=1/C20H30O7/c1-7-20(5)8-14(27-18(24)12(3)10-22)15(13(4)19(25)26-6)17(23)16(20)11(2)9-21/h7,12,14-17,21-23H,1-2,4,8-10H2,3,5-6H3/t12-,14-,15-,16-,17-,20-/m1/s1

Potential Energy
Epot(MMFF94)=177.154 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.453 g/mol
• logS: -2.15299
• SlogP: 0.9936
• Reactive groups: 0

Topological Properties

• Globularity: 0.28204
• Sterimol/B1: 3.695
• Sterimol/B2: 5.34299
• Sterimol/B3: 6.0921
• Sterimol/B4: 6.82931
• Sterimol/L: 14.8208

Surface and Volume Properties

• Accessible surface: 611.729
• Positive charged surface: 427.556
• Negative charged surface: 184.173
• Volume: 366.875
• Hydrophobic surface: 338.654
• Hydrophilic surface: 273.075

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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