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ENAMINE-ZINC03393585

 MMsINC code: MMs01415327
Type: Neutral
Formula: C22H22N2O5
SMILES:   O=C1N(CCC(OCC(=O)c2c3c([nH]c2C)cccc3)=O)C(=O)C2C1CC=CC2
InChI:   InChI=1/C22H22N2O5/c1-13-20(16-8-4-5-9-17(16)23-13)18(25)12-29-19(26)10-11-24-21(27)14-6-2-3-7-15(14)22(24)28/h2-5,8-9,14-15,23H,6-7,10-12H2,1H3/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.427 g/mol  logS: -3.11736  SlogP: 2.54352  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0223139  Sterimol/B1: 2.14093  Sterimol/B2: 3.29641  Sterimol/B3: 3.94279
  Sterimol/B4: 8.47319  Sterimol/L: 21.0218 
 
 Surface and Volume Properties
  Accessible surface: 680.578  Positive charged surface: 402.85  Negative charged surface: 272.908  Volume: 367.625
  Hydrophobic surface: 484.228  Hydrophilic surface: 196.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.