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PUBCHEM-ZINC06380685

 MMsINC code: MMs03694644
Type: Neutral
Formula: C13H20N2O5
SMILES:   O1C(CO)C(OCCC)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C13H20N2O5/c1-3-4-19-9-5-11(20-10(9)7-16)15-6-8(2)12(17)14-13(15)18/h6,9-11,16H,3-5,7H2,1-2H3,(H,14,17,18)/t9-,10+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.312 g/mol  logS: -1.16707  SlogP: 0.3445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919587  Sterimol/B1: 2.26777  Sterimol/B2: 3.53945  Sterimol/B3: 3.70725
  Sterimol/B4: 8.36566  Sterimol/L: 15.4056 
 
 Surface and Volume Properties
  Accessible surface: 531.176  Positive charged surface: 375.033  Negative charged surface: 156.143  Volume: 264.75
  Hydrophobic surface: 338.86  Hydrophilic surface: 192.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.