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ACROSORGANICS-ZINC02539887

 MMsINC code: MMs00014132
Type: Neutral
Formula: C7H9NO
SMILES:   OC(C)c1ncccc1
InChI:   InChI=1/C7H9NO/c1-6(9)7-4-2-3-5-8-7/h2-6,9H,1H3/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.155 g/mol  logS: -0.37789  SlogP: 1.2304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123731  Sterimol/B1: 2.48957  Sterimol/B2: 3.38621  Sterimol/B3: 4.1098
  Sterimol/B4: 4.16766  Sterimol/L: 9.97744 
 
 Surface and Volume Properties
  Accessible surface: 311.438  Positive charged surface: 211.105  Negative charged surface: 100.334  Volume: 128.875
  Hydrophobic surface: 235.14  Hydrophilic surface: 76.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.