IBS-ZINC02154532

MMsINC code: MMs01796524

• Type: Neutral
• Formula: C₂₀H₃₃NO₃
• SMILES: O1C2C(C(CNCCCCC)C1=O)C(O)C1(C(C2)=CCCC1C)C
• InChI: InChI=1/C20H33NO3/c1-4-5-6-10-21-12-15-17-16(24-19(15)23)11-14-9-7-8-13(2)20(14,3)18(17)22/h9,13,15-18,21-22H,4-8,10-12H2,1-3H3/t13-,15-,16-,17+,18+,20-/m0/s1

Potential Energy
Epot(MMFF94)=90.1447 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 335.488 g/mol
• logS: -3.18502
• SlogP: 3.0512
• Reactive groups: 0

Topological Properties

• Globularity: 0.0775481
• Sterimol/B1: 3.54109
• Sterimol/B2: 3.67698
• Sterimol/B3: 4.6102
• Sterimol/B4: 6.80079
• Sterimol/L: 17.8793

Surface and Volume Properties

• Accessible surface: 597.229
• Positive charged surface: 441.509
• Negative charged surface: 155.72
• Volume: 349.25
• Hydrophobic surface: 448.397
• Hydrophilic surface: 148.832

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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