PUBCHEM-ZINC05523752

MMsINC code: MMs03296877

• Type: Neutral
• Formula: C₂₀H₃₄O₆
• SMILES: O1C(CCC(=O)CCCCC)C(C\C=C/CCCC(O)=O)C(O)CC1O
• InChI: InChI=1/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,16-18,20,22,25H,2-3,5-6,8-14H2,1H3,(H,23,24)/b7-4-/t16-,17-,18+,20+/m0/s1

Potential Energy
Epot(MMFF94)=37.7032 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.486 g/mol
• logS: -3.09514
• SlogP: 3.2016
• Reactive groups: 1

Topological Properties

• Globularity: 0.0417994
• Sterimol/B1: 3.24155
• Sterimol/B2: 3.2894
• Sterimol/B3: 8.17033
• Sterimol/B4: 8.38385
• Sterimol/L: 17.0832

Surface and Volume Properties

• Accessible surface: 719.258
• Positive charged surface: 535.306
• Negative charged surface: 183.952
• Volume: 378.625
• Hydrophobic surface: 453.085
• Hydrophilic surface: 266.173

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