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PUBCHEM-ZINC06521388

 MMsINC code: MMs03779778
Type: Neutral
Formula: C12H16N2O4
SMILES:   O1C2CC(N3C=C(C)C(=O)NC3=O)C(C1)C2CO
InChI:   InChI=1/C12H16N2O4/c1-6-3-14(12(17)13-11(6)16)9-2-10-7(4-15)8(9)5-18-10/h3,7-10,15H,2,4-5H2,1H3,(H,13,16,17)/t7-,8-,9-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.27 g/mol  logS: -0.91622  SlogP: -0.1622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272787  Sterimol/B1: 2.11761  Sterimol/B2: 3.07153  Sterimol/B3: 5.14583
  Sterimol/B4: 6.24886  Sterimol/L: 11.4921 
 
 Surface and Volume Properties
  Accessible surface: 417.321  Positive charged surface: 290.009  Negative charged surface: 127.312  Volume: 221.375
  Hydrophobic surface: 238.727  Hydrophilic surface: 178.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.