ACROSORGANICS-ZINC00130187

MMsINC code: MMs00004370

• Type: Neutral
• Formula: C₆H₇NO
• SMILES: O=Cc1n(ccc1)C
• InChI: InChI=1/C6H7NO/c1-7-4-2-3-6(7)5-8/h2-5H,1H3

Potential Energy
Epot(MMFF94)=12.6133 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 109.128 g/mol
• logS: 0.11886
• SlogP: 1.1968
• Reactive groups: 1

Topological Properties

• Globularity: 0.0398798
• Sterimol/B1: 2.10052
• Sterimol/B2: 2.51307
• Sterimol/B3: 3.36131
• Sterimol/B4: 5.40424
• Sterimol/L: 7.99413

Surface and Volume Properties

• Accessible surface: 282.767
• Positive charged surface: 178.243
• Negative charged surface: 104.524
• Volume: 112.5
• Hydrophobic surface: 194.099
• Hydrophilic surface: 88.668

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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