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PUBCHEM-ZINC02043363

 MMsINC code: MMs02864019
Type: Neutral
Formula: C9H13NO
SMILES:   OC(CC)c1ccc(N)cc1
InChI:   InChI=1/C9H13NO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,9,11H,2,10H2,1H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.209 g/mol  logS: -1.40576  SlogP: 1.8077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684271  Sterimol/B1: 2.43094  Sterimol/B2: 3.46878  Sterimol/B3: 3.68112
  Sterimol/B4: 3.82057  Sterimol/L: 11.8047 
 
 Surface and Volume Properties
  Accessible surface: 356.814  Positive charged surface: 236.197  Negative charged surface: 120.617  Volume: 161.375
  Hydrophobic surface: 235.534  Hydrophilic surface: 121.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.