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ALFAAESAR-ZINC00153020

 MMsINC code: MMs00019913
Type: Neutral
Formula: C6H7NO
SMILES:   O=C(C)c1cc[nH]c1
InChI:   InChI=1/C6H7NO/c1-5(8)6-2-3-7-4-6/h2-4,7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.4989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 109.128 g/mol  logS: -0.14037  SlogP: 1.2173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025274  Sterimol/B1: 2.10267  Sterimol/B2: 2.51242  Sterimol/B3: 3.14445
  Sterimol/B4: 3.93244  Sterimol/L: 9.64393 
 
 Surface and Volume Properties
  Accessible surface: 282.51  Positive charged surface: 151.497  Negative charged surface: 131.014  Volume: 112.375
  Hydrophobic surface: 161.583  Hydrophilic surface: 120.927
 
 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
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Ions/Tautomers related molecules: no related molecules available.