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PUBCHEM-ZINC05735170

 MMsINC code: MMs03365211
Type: Neutral
Formula: C13H17NO2
SMILES:   O(\N=C(/C)\C1Cc2c1cccc2)CC(O)C
InChI:   InChI=1/C13H17NO2/c1-9(15)8-16-14-10(2)13-7-11-5-3-4-6-12(11)13/h3-6,9,13,15H,7-8H2,1-2H3/b14-10+/t9-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=58.5451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.284 g/mol  logS: -2.16927  SlogP: 2.09957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13104  Sterimol/B1: 4.00131  Sterimol/B2: 4.09348  Sterimol/B3: 4.20925
  Sterimol/B4: 4.32427  Sterimol/L: 14.0059 
 
 Surface and Volume Properties
  Accessible surface: 476.007  Positive charged surface: 282.75  Negative charged surface: 144.425  Volume: 231.125
  Hydrophobic surface: 395.421  Hydrophilic surface: 80.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.