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PUBCHEM-ZINC06411101

 MMsINC code: MMs03714362
Type: Neutral
Formula: C12H18N2O5
SMILES:   O1C(CO)C(OCC)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C12H18N2O5/c1-3-18-8-4-10(19-9(8)6-15)14-5-7(2)11(16)13-12(14)17/h5,8-10,15H,3-4,6H2,1-2H3,(H,13,16,17)/t8-,9+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.285 g/mol  logS: -0.9653  SlogP: -0.0456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105737  Sterimol/B1: 2.22088  Sterimol/B2: 3.22329  Sterimol/B3: 3.85184
  Sterimol/B4: 7.97087  Sterimol/L: 14.2694 
 
 Surface and Volume Properties
  Accessible surface: 501.441  Positive charged surface: 350.993  Negative charged surface: 150.448  Volume: 246.375
  Hydrophobic surface: 307.871  Hydrophilic surface: 193.57
 
 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.