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PUBCHEM-ZINC06443206

 MMsINC code: MMs03733456
Type: Neutral
Formula: C11H15NO
SMILES:   OC(\C=C\c1ccccc1)C(N)C
InChI:   InChI=1/C11H15NO/c1-9(12)11(13)8-7-10-5-3-2-4-6-10/h2-9,11,13H,12H2,1H3/b8-7+/t9-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.247 g/mol  logS: -1.68029  SlogP: 1.4079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569482  Sterimol/B1: 2.59455  Sterimol/B2: 2.61512  Sterimol/B3: 4.0199
  Sterimol/B4: 5.22828  Sterimol/L: 13.0676 
 
 Surface and Volume Properties
  Accessible surface: 408.806  Positive charged surface: 248.506  Negative charged surface: 160.3  Volume: 193.375
  Hydrophobic surface: 284.063  Hydrophilic surface: 124.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03733457
PUBCHEM-ZINC06443206