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NCID-ZINC01594648

 MMsINC code: MMs02248975
Type: Neutral
Formula: C12H19NO2
SMILES:   O(Cc1ccccc1)C(C(N)COC)C
InChI:   InChI=1/C12H19NO2/c1-10(12(13)9-14-2)15-8-11-6-4-3-5-7-11/h3-7,10,12H,8-9,13H2,1-2H3/t10-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.289 g/mol  logS: -1.66229  SlogP: 1.8318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722275  Sterimol/B1: 2.01981  Sterimol/B2: 2.79482  Sterimol/B3: 3.52379
  Sterimol/B4: 7.74936  Sterimol/L: 12.7004 
 
 Surface and Volume Properties
  Accessible surface: 466.047  Positive charged surface: 335.318  Negative charged surface: 130.728  Volume: 226.375
  Hydrophobic surface: 381.296  Hydrophilic surface: 84.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02248976
NCID-ZINC01594648