ACROSORGANICS-ZINC01677280

MMsINC code: MMs00010652

• Type: Neutral
• Formula: C₇H₇NO
• SMILES: O=Cc1ccc(N)cc1
• InChI: InChI=1/C7H7NO/c8-7-3-1-6(5-9)2-4-7/h1-5H,8H2

Potential Energy
Epot(MMFF94)=31.5617 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 121.139 g/mol
• logS: -1.11187
• SlogP: 1.0813
• Reactive groups: 1

Topological Properties

• Globularity: 2.08277e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09873
• Sterimol/B3: 2.42709
• Sterimol/B4: 4.85748
• Sterimol/L: 9.9272

Surface and Volume Properties

• Accessible surface: 294.363
• Positive charged surface: 181.867
• Negative charged surface: 112.496
• Volume: 121.625
• Hydrophobic surface: 170.453
• Hydrophilic surface: 123.91

Pharmacophoric Properties

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