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NCID-ZINC01685936

 MMsINC code: MMs02319019
Type: Neutral
Formula: C14H17NO3
SMILES:   O(C(=O)C1CC1c1ccc(NC(=O)C)cc1)CC
InChI:   InChI=1/C14H17NO3/c1-3-18-14(17)13-8-12(13)10-4-6-11(7-5-10)15-9(2)16/h4-7,12-13H,3,8H2,1-2H3,(H,15,16)/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.294 g/mol  logS: -2.34639  SlogP: 2.3116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056675  Sterimol/B1: 2.15842  Sterimol/B2: 2.49795  Sterimol/B3: 4.73839
  Sterimol/B4: 5.31938  Sterimol/L: 17.4039 
 
 Surface and Volume Properties
  Accessible surface: 517.547  Positive charged surface: 323.062  Negative charged surface: 194.485  Volume: 248.625
  Hydrophobic surface: 382.127  Hydrophilic surface: 135.42
 
 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.