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NCID-ZINC01574123

 MMsINC code: MMs02233379
Type: Neutral
Formula: C5H11NO3
SMILES:   O(C(=O)C(NO)C)CC
InChI:   InChI=1/C5H11NO3/c1-3-9-5(7)4(2)6-8/h4,6,8H,3H2,1-2H3/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.147 g/mol  logS: -0.14788  SlogP: -0.0832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691457  Sterimol/B1: 2.57332  Sterimol/B2: 3.16626  Sterimol/B3: 3.405
  Sterimol/B4: 3.48647  Sterimol/L: 11.6411 
 
 Surface and Volume Properties
  Accessible surface: 335.315  Positive charged surface: 235.538  Negative charged surface: 99.7765  Volume: 130.25
  Hydrophobic surface: 174.727  Hydrophilic surface: 160.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.