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NCID-ZINC01703606

 MMsINC code: MMs02332634
Type: Neutral
Formula: C6H10N2O3
SMILES:   OC(=O)C(NCCC#N)CO
InChI:   InChI=1/C6H10N2O3/c7-2-1-3-8-5(4-9)6(10)11/h5,8-9H,1,3-4H2,(H,10,11)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.157 g/mol  logS: 0.58993  SlogP: -1.06482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128003  Sterimol/B1: 2.36345  Sterimol/B2: 3.23713  Sterimol/B3: 3.46648
  Sterimol/B4: 4.10487  Sterimol/L: 12.0528 
 
 Surface and Volume Properties
  Accessible surface: 354.123  Positive charged surface: 243.516  Negative charged surface: 110.607  Volume: 147.25
  Hydrophobic surface: 124.466  Hydrophilic surface: 229.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02332635
NCID-ZINC01703606