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NCID-ZINC01701528

 MMsINC code: MMs02331067
Type: Neutral
Formula: C5H9NO3
SMILES:   OC(=O)C1N(O)CCC1
InChI:   InChI=1/C5H9NO3/c7-5(8)4-2-1-3-6(4)9/h4,9H,1-3H2,(H,7,8)/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.131 g/mol  logS: 0.29091  SlogP: -0.0754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159118  Sterimol/B1: 2.34543  Sterimol/B2: 2.83071  Sterimol/B3: 3.11843
  Sterimol/B4: 5.4171  Sterimol/L: 9.12492 
 
 Surface and Volume Properties
  Accessible surface: 295.891  Positive charged surface: 207.529  Negative charged surface: 88.3627  Volume: 118.375
  Hydrophobic surface: 152.349  Hydrophilic surface: 143.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02331068
NCID-ZINC01701528