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ENAMINE-ZINC03549120

 MMsINC code: MMs01502497
Type: Neutral
Formula: C21H22N2O4
SMILES:   O(CCN1C(=O)C2(NC1=O)CCCc1c2cccc1)c1ccc(OC)cc1
InChI:   InChI=1/C21H22N2O4/c1-26-16-8-10-17(11-9-16)27-14-13-23-19(24)21(22-20(23)25)12-4-6-15-5-2-3-7-18(15)21/h2-3,5,7-11H,4,6,12-14H2,1H3,(H,22,25)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -4.59835  SlogP: 3.16907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064652  Sterimol/B1: 2.72083  Sterimol/B2: 4.00742  Sterimol/B3: 5.11294
  Sterimol/B4: 5.7383  Sterimol/L: 19.097 
 
 Surface and Volume Properties
  Accessible surface: 618.918  Positive charged surface: 405.398  Negative charged surface: 213.52  Volume: 346.375
  Hydrophobic surface: 532.879  Hydrophilic surface: 86.039
 
 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: no related molecules available.