IFLAB-ZINC05258568

MMsINC code: MMs02087637

• Type: Neutral
• Formula: C₁₆H₂₃ClN₄O₅
• SMILES: Clc1ccc([N+](=O)[O-])cc1NC(=O)CC(NCCN(CC)CC)C(O)=O
• InChI: InChI=1/C16H23ClN4O5/c1-3-20(4-2)8-7-18-14(16(23)24)10-15(22)19-13-9-11(21(25)26)5-6-12(13)17/h5-6,9,14,18H,3-4,7-8,10H2,1-2H3,(H,19,22)(H,23,24)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=97.7055 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.836 g/mol
• logS: -3.3085
• SlogP: 1.9614
• Reactive groups: 0

Topological Properties

• Globularity: 0.074492
• Sterimol/B1: 3.30214
• Sterimol/B2: 5.17736
• Sterimol/B3: 5.20047
• Sterimol/B4: 7.46264
• Sterimol/L: 16.4282

Surface and Volume Properties

• Accessible surface: 658.102
• Positive charged surface: 372.139
• Negative charged surface: 285.964
• Volume: 343.5
• Hydrophobic surface: 411.133
• Hydrophilic surface: 246.969

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 0