IFLAB-ZINC05258505

MMsINC code: MMs02087579

• Type: Neutral
• Formula: C₁₃H₁₇ClN₄O₅
• SMILES: Clc1ccc(NC(=O)CC(NCCCN)C(O)=O)cc1[N+](=O)[O-]
• InChI: InChI=1/C13H17ClN4O5/c14-9-3-2-8(6-11(9)18(22)23)17-12(19)7-10(13(20)21)16-5-1-4-15/h2-3,6,10,16H,1,4-5,7,15H2,(H,17,19)(H,20,21)/t10-/m0/s1

Potential Energy
Epot(MMFF94)=71.7237 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.755 g/mol
• logS: -2.64932
• SlogP: 0.9684
• Reactive groups: 0

Topological Properties

• Globularity: 0.0299217
• Sterimol/B1: 2.50474
• Sterimol/B2: 3.22366
• Sterimol/B3: 4.17537
• Sterimol/B4: 7.33164
• Sterimol/L: 16.2365

Surface and Volume Properties

• Accessible surface: 573.334
• Positive charged surface: 329.877
• Negative charged surface: 243.457
• Volume: 289.375
• Hydrophobic surface: 305.673
• Hydrophilic surface: 267.661

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