IFLAB-ZINC05258761

MMsINC code: MMs02087801

• Type: Neutral
• Formula: C₁₆H₂₄N₄O₆
• SMILES: O(CC)c1cc([N+](=O)[O-])c(NC(=O)CC(NCCN(C)C)C(O)=O)cc1
• InChI: InChI=1/C16H24N4O6/c1-4-26-11-5-6-12(14(9-11)20(24)25)18-15(21)10-13(16(22)23)17-7-8-19(2)3/h5-6,9,13,17H,4,7-8,10H2,1-3H3,(H,18,21)(H,22,23)/t13-/m1/s1

Potential Energy
Epot(MMFF94)=101.271 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.39 g/mol
• logS: -2.29738
• SlogP: 0.9265
• Reactive groups: 0

Topological Properties

• Globularity: 0.0686299
• Sterimol/B1: 2.98151
• Sterimol/B2: 3.1091
• Sterimol/B3: 5.12436
• Sterimol/B4: 8.40201
• Sterimol/L: 17.26

Surface and Volume Properties

• Accessible surface: 659.139
• Positive charged surface: 456.25
• Negative charged surface: 202.889
• Volume: 338.125
• Hydrophobic surface: 432.142
• Hydrophilic surface: 226.997

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