IFLAB-ZINC05258398

MMsINC code: MMs02087489

• Type: Neutral
• Formula: C₁₅H₂₂N₄O₅
• SMILES: OC(=O)C(NCCCNC)CC(=O)Nc1cc([N+](=O)[O-])ccc1C
• InChI: InChI=1/C15H22N4O5/c1-10-4-5-11(19(23)24)8-12(10)18-14(20)9-13(15(21)22)17-7-3-6-16-2/h4-5,8,13,16-17H,3,6-7,9H2,1-2H3,(H,18,20)(H,21,22)/t13-/m0/s1

Potential Energy
Epot(MMFF94)=74.5262 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.364 g/mol
• logS: -2.15108
• SlogP: 0.88412
• Reactive groups: 0

Topological Properties

• Globularity: 0.029178
• Sterimol/B1: 2.86789
• Sterimol/B2: 2.9145
• Sterimol/B3: 5.99193
• Sterimol/B4: 7.70148
• Sterimol/L: 16.4387

Surface and Volume Properties

• Accessible surface: 610.938
• Positive charged surface: 401.431
• Negative charged surface: 209.506
• Volume: 312.625
• Hydrophobic surface: 384.429
• Hydrophilic surface: 226.509

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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: 1