AURORAFEINCHEMIE-ZINC04082710

MMsINC code: MMs00467369

• Type: Neutral
• Formula: C₂₀H₃₄O₄
• SMILES: O=C1CCC(\C=C\C(O)CCCCC)C1CCCCCCC(O)=O
• InChI: InChI=1/C20H34O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,16-18,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1

Potential Energy
Epot(MMFF94)=25.2401 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.488 g/mol
• logS: -3.87226
• SlogP: 4.5043
• Reactive groups: 0

Topological Properties

• Globularity: 0.0278314
• Sterimol/B1: 2.70678
• Sterimol/B2: 2.82743
• Sterimol/B3: 4.09331
• Sterimol/B4: 7.99979
• Sterimol/L: 23.637

Surface and Volume Properties

• Accessible surface: 702.985
• Positive charged surface: 521.156
• Negative charged surface: 181.829
• Volume: 363.5
• Hydrophobic surface: 500.358
• Hydrophilic surface: 202.627

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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