ASINEX-ZINC02224145

MMsINC code: MMs00265735

• Type: Neutral
• Formula: C₈H₉Cl₂NO
• SMILES: Clc1cc(Cl)ccc1OCCN
• InChI: InChI=1/C8H9Cl2NO/c9-6-1-2-8(7(10)5-6)12-4-3-11/h1-2,5H,3-4,11H2

Potential Energy
Epot(MMFF94)=35.4106 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 206.072 g/mol
• logS: -2.5952
• SlogP: 2.3309
• Reactive groups: 0

Topological Properties

• Globularity: 0.0387143
• Sterimol/B1: 2.4846
• Sterimol/B2: 2.67125
• Sterimol/B3: 2.89557
• Sterimol/B4: 6.21546
• Sterimol/L: 12.7831

Surface and Volume Properties

• Accessible surface: 389.465
• Positive charged surface: 197.108
• Negative charged surface: 192.358
• Volume: 176.625
• Hydrophobic surface: 328.424
• Hydrophilic surface: 61.041

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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