NCID-ZINC04921263

MMsINC code: MMs02416357

• Type: Neutral
• Formula: C₂₀H₃₄O₄
• SMILES: OC(=O)C1(C2CCC(=C)C(CCC(CCO)CO)C2(CCC1)C)C
• InChI: InChI=1/C20H34O4/c1-14-5-8-17-19(2,10-4-11-20(17,3)18(23)24)16(14)7-6-15(13-22)9-12-21/h15-17,21-22H,1,4-13H2,2-3H3,(H,23,24)/t15-,16+,17+,19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=95.5897 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.488 g/mol
• logS: -4.24565
• SlogP: 3.621
• Reactive groups: 0

Topological Properties

• Globularity: 0.176751
• Sterimol/B1: 3.12539
• Sterimol/B2: 3.64406
• Sterimol/B3: 6.42018
• Sterimol/B4: 7.16429
• Sterimol/L: 14.1312

Surface and Volume Properties

• Accessible surface: 582.603
• Positive charged surface: 423.701
• Negative charged surface: 158.902
• Volume: 349.625
• Hydrophobic surface: 357.066
• Hydrophilic surface: 225.537

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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