ENAMINE-ZINC03298523

MMsINC code: MMs01357217

• Type: Neutral
• Formula: C₇H₅ClNO₃-
• SMILES: ClCc1cc([N+](=O)[O-])c([O-])cc1
• InChI: InChI=1/C7H6ClNO3/c8-4-5-1-2-7(10)6(3-5)9(11)12/h1-3,10H,4H2/p-1

Potential Energy
Epot(MMFF94)=47.5117 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 186.574 g/mol
• logS: -2.81245
• SlogP: 2.7438
• Reactive groups: 1

Topological Properties

• Globularity: 0.0792517
• Sterimol/B1: 2.85649
• Sterimol/B2: 3.13631
• Sterimol/B3: 3.58238
• Sterimol/B4: 4.7588
• Sterimol/L: 9.96105

Surface and Volume Properties

• Accessible surface: 345.988
• Positive charged surface: 103.245
• Negative charged surface: 242.743
• Volume: 149.25
• Hydrophobic surface: 147.215
• Hydrophilic surface: 198.773

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 1
• 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