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PUBCHEM-ZINC02028405

 MMsINC code: MMs02858173
Type: Neutral
Formula: C10H15NO
SMILES:   OC(C(C)(C)C)c1cccnc1
InChI:   InChI=1/C10H15NO/c1-10(2,3)9(12)8-5-4-6-11-7-8/h4-7,9,12H,1-3H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.236 g/mol  logS: -0.83028  SlogP: 2.2566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199812  Sterimol/B1: 2.30691  Sterimol/B2: 2.63601  Sterimol/B3: 4.29587
  Sterimol/B4: 5.19102  Sterimol/L: 11.0086 
 
 Surface and Volume Properties
  Accessible surface: 357.808  Positive charged surface: 241.341  Negative charged surface: 116.467  Volume: 180.125
  Hydrophobic surface: 257.008  Hydrophilic surface: 100.8
 
 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.