PUBCHEM-ZINC05923486

MMsINC code: MMs03445118

• Type: Neutral
• Formula: C₂₀H₃₀O₃
• SMILES: O1C(CC)C1C\C=C\C\C=C\C\C=C/C\C=C/CCCC(O)=O
• InChI: InChI=1/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/b5-3-,8-6+,11-9-,14-12+/t18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=62.5416 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 318.457 g/mol
• logS: -5.37136
• SlogP: 5.2039
• Reactive groups: 1

Topological Properties

• Globularity: 0.0203997
• Sterimol/B1: 3.21828
• Sterimol/B2: 3.2551
• Sterimol/B3: 3.50968
• Sterimol/B4: 5.33931
• Sterimol/L: 23.9702

Surface and Volume Properties

• Accessible surface: 714.171
• Positive charged surface: 496.413
• Negative charged surface: 217.758
• Volume: 351.75
• Hydrophobic surface: 481.797
• Hydrophilic surface: 232.374

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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