IBS-ZINC02154070

MMsINC code: MMs01796439

• Type: Neutral
• Formula: C₂₀H₃₃NO₄
• SMILES: O1C2C(C(CNCCCOCC)C1=O)C(O)C1(C(C2)=CCCC1C)C
• InChI: InChI=1/C20H33NO4/c1-4-24-10-6-9-21-12-15-17-16(25-19(15)23)11-14-8-5-7-13(2)20(14,3)18(17)22/h8,13,15-18,21-22H,4-7,9-12H2,1-3H3/t13-,15+,16+,17-,18-,20+/m1/s1

Potential Energy
Epot(MMFF94)=88.0191 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.487 g/mol
• logS: -2.29722
• SlogP: 2.2876
• Reactive groups: 0

Topological Properties

• Globularity: 0.0639334
• Sterimol/B1: 3.99504
• Sterimol/B2: 4.01364
• Sterimol/B3: 4.4209
• Sterimol/B4: 6.16174
• Sterimol/L: 19.0897

Surface and Volume Properties

• Accessible surface: 628.509
• Positive charged surface: 473.505
• Negative charged surface: 155.003
• Volume: 354.125
• Hydrophobic surface: 463.145
• Hydrophilic surface: 165.364

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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