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ENAMINE-ZINC03504670

 MMsINC code: MMs01478959
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.273 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: 0.0528248  Sterimol/B1: 2.57701  Sterimol/B2: 3.08159  Sterimol/B3: 5.41958
  Sterimol/B4: 9.75798  Sterimol/L: 17.8719 
 
 Surface and Volume Properties
  Accessible surface: 662.821  Positive charged surface: 425.552  Negative charged surface: 237.269  Volume: 350.75
  Hydrophobic surface: 551.794  Hydrophilic surface: 111.027
 
 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.