NCID-ZINC05852728

MMsINC code: MMs02508213

• Type: Neutral
• Formula: C₂₇H₃₉N₄O₆+
• SMILES: O(Cc1c(n2c(CCC2)c1COC(=O)NC(C)C)-c1ccc[n+](c1)COC(=O)CCC)C(=O)NC(C)C
• InChI: InChI=1/C27H38N4O6/c1-6-9-24(32)37-17-30-12-7-10-20(14-30)25-22(16-36-27(34)29-19(4)5)21(23-11-8-13-31(23)25)15-35-26(33)28-18(2)3/h7,10,12,14,18-19H,6,8-9,11,13,15-17H2,1-5H3,(H-,28,29,33,34)/p+1

Potential Energy
Epot(MMFF94)=25.7784 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 515.631 g/mol
• logS: -3.86009
• SlogP: 5.02437
• Reactive groups: 1

Topological Properties

• Globularity: 0.171702
• Sterimol/B1: 2.21776
• Sterimol/B2: 5.31344
• Sterimol/B3: 8.03676
• Sterimol/B4: 9.61247
• Sterimol/L: 18.3905

Surface and Volume Properties

• Accessible surface: 891.646
• Positive charged surface: 655.647
• Negative charged surface: 235.999
• Volume: 510.625
• Hydrophobic surface: 618.346
• Hydrophilic surface: 273.3

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0