PUBCHEM-ZINC05820157

MMsINC code: MMs03399174

• Type: Neutral
• Formula: C₂₀H₃₄O₇
• SMILES: OC1CC(O)C(C\C=C/CCCC(O)=O)C1C(O)C(O)C(=O)CCCCC
• InChI: InChI=1/C20H34O7/c1-2-3-6-10-14(21)19(26)20(27)18-13(15(22)12-16(18)23)9-7-4-5-8-11-17(24)25/h4,7,13,15-16,18-20,22-23,26-27H,2-3,5-6,8-12H2,1H3,(H,24,25)/b7-4-/t13-,15-,16+,18+,19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=79.7497 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.485 g/mol
• logS: -2.65933
• SlogP: 1.4167
• Reactive groups: 1

Topological Properties

• Globularity: 0.0799097
• Sterimol/B1: 2.89315
• Sterimol/B2: 4.58509
• Sterimol/B3: 5.8389
• Sterimol/B4: 8.7468
• Sterimol/L: 19.1746

Surface and Volume Properties

• Accessible surface: 714.448
• Positive charged surface: 512.094
• Negative charged surface: 202.355
• Volume: 385.625
• Hydrophobic surface: 405.512
• Hydrophilic surface: 308.936

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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