ACROSORGANICS-ZINC01555299

MMsINC code: MMs00009131

• Type: Neutral
• Formula: C₇H₇NO
• SMILES: O=C(C)c1ccncc1
• InChI: InChI=1/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3

Potential Energy
Epot(MMFF94)=24.2689 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 121.139 g/mol
• logS: -0.43901
• SlogP: 1.2842
• Reactive groups: 0

Topological Properties

• Globularity: 0.0239803
• Sterimol/B1: 2.37455
• Sterimol/B2: 2.37556
• Sterimol/B3: 3.88348
• Sterimol/B4: 3.90381
• Sterimol/L: 9.66385

Surface and Volume Properties

• Accessible surface: 291.554
• Positive charged surface: 193.536
• Negative charged surface: 98.0174
• Volume: 123.625
• Hydrophobic surface: 236.008
• Hydrophilic surface: 55.546

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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