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ENAMINE-ZINC06942383

 MMsINC code: MMs01715340
Type: Neutral
Formula: C21H20N2O5
SMILES:   O1c2cc(NC(=O)C(OC(=O)CCc3c4c([nH]c3)cccc4)C)ccc2OC1
InChI:   InChI=1/C21H20N2O5/c1-13(21(25)23-15-7-8-18-19(10-15)27-12-26-18)28-20(24)9-6-14-11-22-17-5-3-2-4-16(14)17/h2-5,7-8,10-11,13,22H,6,9,12H2,1H3,(H,23,25)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.4 g/mol  logS: -4.27864  SlogP: 3.39957  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0367849  Sterimol/B1: 2.00078  Sterimol/B2: 3.5175  Sterimol/B3: 4.13884
  Sterimol/B4: 6.86106  Sterimol/L: 21.6852 
 
 Surface and Volume Properties
  Accessible surface: 673.386  Positive charged surface: 414.733  Negative charged surface: 253.826  Volume: 352.25
  Hydrophobic surface: 478.256  Hydrophilic surface: 195.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.