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PUBCHEM-ZINC06521297

 MMsINC code: MMs03779689
Type: Neutral
Formula: C13H16N2O4
SMILES:   O1C(CO)C(CC1N1C=C(C)C(=O)NC1=O)CC#C
InChI:   InChI=1/C13H16N2O4/c1-3-4-9-5-11(19-10(9)7-16)15-6-8(2)12(17)14-13(15)18/h1,6,9-11,16H,4-5,7H2,2H3,(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)=18.1551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.281 g/mol  logS: -1.37235  SlogP: 0.188808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146627  Sterimol/B1: 2.57194  Sterimol/B2: 5.04063  Sterimol/B3: 5.53582
  Sterimol/B4: 5.75037  Sterimol/L: 12.8983 
 
 Surface and Volume Properties
  Accessible surface: 487.048  Positive charged surface: 298.413  Negative charged surface: 188.635  Volume: 247
  Hydrophobic surface: 312.603  Hydrophilic surface: 174.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.