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NCID-ZINC05385365

 MMsINC code: MMs02457325
Type: Neutral
Formula: C8H11NO3
SMILES:   O=C1N(C(=O)C)C(CC1)C(=O)C
InChI:   InChI=1/C8H11NO3/c1-5(10)7-3-4-8(12)9(7)6(2)11/h7H,3-4H2,1-2H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.18 g/mol  logS: -0.62303  SlogP: 0.1129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142964  Sterimol/B1: 2.38342  Sterimol/B2: 2.99023  Sterimol/B3: 3.0301
  Sterimol/B4: 6.76318  Sterimol/L: 8.98665 
 
 Surface and Volume Properties
  Accessible surface: 340.952  Positive charged surface: 202.93  Negative charged surface: 138.023  Volume: 157
  Hydrophobic surface: 239.697  Hydrophilic surface: 101.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.