PUBCHEM-ZINC06397376

MMsINC code: MMs03706533

• Type: Neutral
• Formula: C₁₈H₃₂O₄
• SMILES: O1C(CCCCC)C1C(O)\C=C\CCCCCCCC(O)=O
• InChI: InChI=1/C18H32O4/c1-2-3-9-13-16-18(22-16)15(19)12-10-7-5-4-6-8-11-14-17(20)21/h10,12,15-16,18-19H,2-9,11,13-14H2,1H3,(H,20,21)/b12-10+/t15-,16-,18+/m1/s1

Potential Energy
Epot(MMFF94)=17.0425 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 312.45 g/mol
• logS: -4.59572
• SlogP: 4.0665
• Reactive groups: 1

Topological Properties

• Globularity: 0.0268311
• Sterimol/B1: 2.20357
• Sterimol/B2: 3.05443
• Sterimol/B3: 5.16085
• Sterimol/B4: 5.49769
• Sterimol/L: 24.6042

Surface and Volume Properties

• Accessible surface: 679.88
• Positive charged surface: 504.874
• Negative charged surface: 175.006
• Volume: 342
• Hydrophobic surface: 492.625
• Hydrophilic surface: 187.255

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: 1