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ENAMINE-ZINC03478944

 MMsINC code: MMs01465054
Type: Neutral
Formula: C22H25NO5
SMILES:   O(CC(OCC(=O)NC(CCC)C)=O)c1ccc(cc1)C(=O)c1ccccc1
InChI:   InChI=1/C22H25NO5/c1-3-7-16(2)23-20(24)14-28-21(25)15-27-19-12-10-18(11-13-19)22(26)17-8-5-4-6-9-17/h4-6,8-13,16H,3,7,14-15H2,1-2H3,(H,23,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.444 g/mol  logS: -5.46022  SlogP: 3.1444  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0278209  Sterimol/B1: 2.46612  Sterimol/B2: 2.48294  Sterimol/B3: 5.20453
  Sterimol/B4: 5.56315  Sterimol/L: 24.2891 
 
 Surface and Volume Properties
  Accessible surface: 718.271  Positive charged surface: 445.597  Negative charged surface: 272.674  Volume: 375
  Hydrophobic surface: 547.207  Hydrophilic surface: 171.064
 
 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.