PUBCHEM-ZINC05650728

MMsINC code: MMs03337045

• Type: Neutral
• Formula: C₂₁H₃₄O₆
• SMILES: OC1CC(=O)C(C\C=C\CCCC(O)=O)C1\C=C\C(O)C(COCC)(C)C
• InChI: InChI=1/C21H34O6/c1-4-27-14-21(2,3)19(24)12-11-16-15(17(22)13-18(16)23)9-7-5-6-8-10-20(25)26/h5,7,11-12,15-16,18-19,23-24H,4,6,8-10,13-14H2,1-3H3,(H,25,26)/b7-5+,12-11+/t15-,16-,18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=54.627 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.497 g/mol
• logS: -1.93105
• SlogP: 2.7335
• Reactive groups: 0

Topological Properties

• Globularity: 0.0397051
• Sterimol/B1: 2.1799
• Sterimol/B2: 3.11195
• Sterimol/B3: 3.66788
• Sterimol/B4: 10.4837
• Sterimol/L: 21.1934

Surface and Volume Properties

• Accessible surface: 715.085
• Positive charged surface: 510.028
• Negative charged surface: 205.057
• Volume: 393.625
• Hydrophobic surface: 429.949
• Hydrophilic surface: 285.136

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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