IFLAB-ZINC05258766

MMsINC code: MMs02087806

• Type: Neutral
• Formula: C₁₇H₂₆N₄O₆
• SMILES: O(CC)c1cc([N+](=O)[O-])c(NC(=O)CC(NCCCN(C)C)C(O)=O)cc1
• InChI: InChI=1/C17H26N4O6/c1-4-27-12-6-7-13(15(10-12)21(25)26)19-16(22)11-14(17(23)24)18-8-5-9-20(2)3/h6-7,10,14,18H,4-5,8-9,11H2,1-3H3,(H,19,22)(H,23,24)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=93.2504 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.417 g/mol
• logS: -2.49915
• SlogP: 1.3166
• Reactive groups: 0

Topological Properties

• Globularity: 0.0730649
• Sterimol/B1: 2.47119
• Sterimol/B2: 3.11136
• Sterimol/B3: 5.32514
• Sterimol/B4: 9.97205
• Sterimol/L: 17.643

Surface and Volume Properties

• Accessible surface: 685.26
• Positive charged surface: 481.068
• Negative charged surface: 204.192
• Volume: 354.75
• Hydrophobic surface: 460.016
• Hydrophilic surface: 225.244

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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