NCID-ZINC05852822

MMsINC code: MMs02508237

• Type: Neutral
• Formula: C₂₇H₃₉N₄O₆+
• SMILES: O(Cc1c(n2c(CCC2)c1COC(=O)NC(C)C)-c1cc[n+](cc1)COC(=O)CCC)C(=O)NC(C)C
• InChI: InChI=1/C27H38N4O6/c1-6-8-24(32)37-17-30-13-10-20(11-14-30)25-22(16-36-27(34)29-19(4)5)21(23-9-7-12-31(23)25)15-35-26(33)28-18(2)3/h10-11,13-14,18-19H,6-9,12,15-17H2,1-5H3,(H-,28,29,33,34)/p+1

Potential Energy
Epot(MMFF94)=22.5403 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: 0.0499224
• Sterimol/B1: 2.37203
• Sterimol/B2: 5.35899
• Sterimol/B3: 5.98104
• Sterimol/B4: 9.79957
• Sterimol/L: 23.5454

Surface and Volume Properties

• Accessible surface: 917.895
• Positive charged surface: 690.531
• Negative charged surface: 227.363
• Volume: 508.75
• Hydrophobic surface: 628.594
• Hydrophilic surface: 289.301

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