PUBCHEM-ZINC00987781

MMsINC code: MMs02750287

• Type: Neutral
• Formula: C₆H₃ClN₂O₄
• SMILES: Clc1nc(ccc1[N+](=O)[O-])C(O)=O
• InChI: InChI=1/C6H3ClN2O4/c7-5-4(9(12)13)2-1-3(8-5)6(10)11/h1-2H,(H,10,11)

Potential Energy
Epot(MMFF94)=55.4378 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 202.553 g/mol
• logS: -2.08484
• SlogP: 1.3414
• Reactive groups: 0

Topological Properties

• Globularity: 1.57133e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09809
• Sterimol/B3: 2.45936
• Sterimol/B4: 5.98169
• Sterimol/L: 11.1178

Surface and Volume Properties

• Accessible surface: 335.328
• Positive charged surface: 114.509
• Negative charged surface: 220.82
• Volume: 146.125
• Hydrophobic surface: 137.929
• Hydrophilic surface: 197.399

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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