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ENAMINE-ZINC06608987

 MMsINC code: MMs01685874
Type: Neutral
Formula: C21H21NO4
SMILES:   O1CCCC1CNC(=O)c1oc2c(cccc2)c1COc1ccccc1
InChI:   InChI=1/C21H21NO4/c23-21(22-13-16-9-6-12-24-16)20-18(14-25-15-7-2-1-3-8-15)17-10-4-5-11-19(17)26-20/h1-5,7-8,10-11,16H,6,9,12-14H2,(H,22,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.402 g/mol  logS: -5.64256  SlogP: 4.187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674938  Sterimol/B1: 2.3915  Sterimol/B2: 3.59767  Sterimol/B3: 3.7758
  Sterimol/B4: 11.9463  Sterimol/L: 15.745 
 
 Surface and Volume Properties
  Accessible surface: 653.131  Positive charged surface: 423.43  Negative charged surface: 223.996  Volume: 343.125
  Hydrophobic surface: 588.676  Hydrophilic surface: 64.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.