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IBS-ZINC04063933

 MMsINC code: MMs01878062
Type: Neutral
Formula: C13H19NO3
SMILES:   O1CCCOc2c1cc(cc2)C(O)CN(C)C
InChI:   InChI=1/C13H19NO3/c1-14(2)9-11(15)10-4-5-12-13(8-10)17-7-3-6-16-12/h4-5,8,11,15H,3,6-7,9H2,1-2H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.299 g/mol  logS: -1.50516  SlogP: 1.5384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899167  Sterimol/B1: 2.76577  Sterimol/B2: 2.87245  Sterimol/B3: 4.13951
  Sterimol/B4: 5.89989  Sterimol/L: 13.9553 
 
 Surface and Volume Properties
  Accessible surface: 466.474  Positive charged surface: 376.049  Negative charged surface: 90.4248  Volume: 236.875
  Hydrophobic surface: 405.747  Hydrophilic surface: 60.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01878063
IBS-ZINC04063933