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NCID-ZINC05492785

 MMsINC code: MMs02466224
Type: Neutral
Formula: C6H9NO3
SMILES:   O1CCC(NC(=O)C)C1=O
InChI:   InChI=1/C6H9NO3/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7,8)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.142 g/mol  logS: -0.52925  SlogP: -0.562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117957  Sterimol/B1: 2.72891  Sterimol/B2: 2.93392  Sterimol/B3: 3.25779
  Sterimol/B4: 4.55156  Sterimol/L: 10.512 
 
 Surface and Volume Properties
  Accessible surface: 317.717  Positive charged surface: 207.894  Negative charged surface: 109.823  Volume: 131.125
  Hydrophobic surface: 203.576  Hydrophilic surface: 114.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.