NCID-ZINC05852786

MMsINC code: MMs02508228

• Type: Neutral
• Formula: C₂₇H₃₉N₄O₆+
• SMILES: O(Cc1c(n2c(CCC2)c1COC(=O)NC(C)C)-c1cc[n+](cc1)COC(=O)C(C)C)C(=O)NC(C)C
• InChI: InChI=1/C27H38N4O6/c1-17(2)25(32)37-16-30-12-9-20(10-13-30)24-22(15-36-27(34)29-19(5)6)21(23-8-7-11-31(23)24)14-35-26(33)28-18(3)4/h9-10,12-13,17-19H,7-8,11,14-16H2,1-6H3,(H-,28,29,33,34)/p+1

Potential Energy
Epot(MMFF94)=26.5103 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 515.631 g/mol
• logS: -3.54664
• SlogP: 4.88027
• Reactive groups: 0

Topological Properties

• Globularity: 0.0498531
• Sterimol/B1: 3.22043
• Sterimol/B2: 4.27827
• Sterimol/B3: 7.00623
• Sterimol/B4: 8.85703
• Sterimol/L: 22.295

Surface and Volume Properties

• Accessible surface: 915.395
• Positive charged surface: 679.11
• Negative charged surface: 236.285
• Volume: 511.75
• Hydrophobic surface: 613.705
• Hydrophilic surface: 301.69

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