PUBCHEM-ZINC06067005

MMsINC code: MMs03519918

• Type: Neutral
• Formula: C₂₀H₃₂O₆
• SMILES: O1CC1(C(O)CC1(C2CCC=C(C)C2(C)C(=O)C(O)C1C)C)C(O)CO
• InChI: InChI=1/C20H32O6/c1-11-6-5-7-13-18(3,12(2)16(24)17(25)19(11,13)4)8-14(22)20(10-26-20)15(23)9-21/h6,12-16,21-24H,5,7-10H2,1-4H3/t12-,13+,14-,15+,16+,18-,19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=182.082 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.47 g/mol
• logS: -2.47914
• SlogP: 0.8082
• Reactive groups: 1

Topological Properties

• Globularity: 0.123746
• Sterimol/B1: 2.10015
• Sterimol/B2: 3.62928
• Sterimol/B3: 5.40891
• Sterimol/B4: 7.00914
• Sterimol/L: 16.7406

Surface and Volume Properties

• Accessible surface: 560.641
• Positive charged surface: 366.282
• Negative charged surface: 194.359
• Volume: 353.875
• Hydrophobic surface: 330.764
• Hydrophilic surface: 229.877

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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