SIAL-ZINC04576747

MMsINC code: MMs03923967

• Type: Neutral
• Formula: C₂₁H₃₀NO₃+
• SMILES: O1C2C3(C(CCc4c3c1c(OC)cc4)C=CC2OC)CC[N+](C)(C)C
• InChI: InChI=1/C21H30NO3/c1-22(2,3)13-12-21-15-8-6-14-7-10-16(23-4)19(18(14)21)25-20(21)17(24-5)11-9-15/h7,9-11,15,17,20H,6,8,12-13H2,1-5H3/q+1/t15-,17+,20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=162.201 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.475 g/mol
• logS: -2.95423
• SlogP: 2.93747
• Reactive groups: 0

Topological Properties

• Globularity: 0.403001
• Sterimol/B1: 4.67893
• Sterimol/B2: 4.78778
• Sterimol/B3: 4.80157
• Sterimol/B4: 7.43408
• Sterimol/L: 12.6112

Surface and Volume Properties

• Accessible surface: 593.431
• Positive charged surface: 497.084
• Negative charged surface: 96.3478
• Volume: 349
• Hydrophobic surface: 489.547
• Hydrophilic surface: 103.884

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 4

Drug- and Lead-like Properties

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