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PUBCHEM-ZINC01846972

 MMsINC code: MMs02824404
Type: Neutral
Formula: C10H9NO
SMILES:   O1C(C1C)c1ccc(cc1)C#N
InChI:   InChI=1/C10H9NO/c1-7-10(12-7)9-4-2-8(6-11)3-5-9/h2-5,7,10H,1H3/t7-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.188 g/mol  logS: -2.32806  SlogP: 2.11358  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0558222  Sterimol/B1: 2.51009  Sterimol/B2: 3.41245  Sterimol/B3: 3.44546
  Sterimol/B4: 3.91349  Sterimol/L: 13.0339 
 
 Surface and Volume Properties
  Accessible surface: 366.911  Positive charged surface: 203.859  Negative charged surface: 163.052  Volume: 165.5
  Hydrophobic surface: 270.837  Hydrophilic surface: 96.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.