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ENAMINE-ZINC03489225

 MMsINC code: MMs01470282
Type: Neutral
Formula: C21H21NO5
SMILES:   O1CCCC1CNC(=O)COC(=O)c1ccc(cc1)C(=O)c1ccccc1
InChI:   InChI=1/C21H21NO5/c23-19(22-13-18-7-4-12-26-18)14-27-21(25)17-10-8-16(9-11-17)20(24)15-5-2-1-3-6-15/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,22,23)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.79 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: 0.0166289  Sterimol/B1: 2.51215  Sterimol/B2: 3.2406  Sterimol/B3: 3.41444
  Sterimol/B4: 8.47583  Sterimol/L: 21.1353 
 
 Surface and Volume Properties
  Accessible surface: 665.811  Positive charged surface: 424.28  Negative charged surface: 241.532  Volume: 351.875
  Hydrophobic surface: 529.9  Hydrophilic surface: 135.911
 
 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.