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ENAMINE-ZINC03504673

 MMsINC code: MMs01478961
Type: Neutral
Formula: C21H21NO5
SMILES:   O1CCCC1CNC(=O)COC(=O)c1ccccc1C(=O)c1ccccc1
InChI:   InChI=1/C21H21NO5/c23-19(22-13-16-9-6-12-26-16)14-27-21(25)18-11-5-4-10-17(18)20(24)15-7-2-1-3-8-15/h1-5,7-8,10-11,16H,6,9,12-14H2,(H,22,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.401 g/mol  logS: -4.70701  SlogP: 2.3696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453638  Sterimol/B1: 2.51415  Sterimol/B2: 3.10837  Sterimol/B3: 5.17626
  Sterimol/B4: 9.80197  Sterimol/L: 17.8942 
 
 Surface and Volume Properties
  Accessible surface: 663.164  Positive charged surface: 425.434  Negative charged surface: 237.731  Volume: 350.625
  Hydrophobic surface: 551.294  Hydrophilic surface: 111.87
 
 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.