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SIAL-ZINC03132105

 MMsINC code: MMs03915347
Type: Neutral
Formula: C4H9NO3
SMILES:   OC(=O)C(NO)CC
InChI:   InChI=1/C4H9NO3/c1-2-3(5-8)4(6)7/h3,5,8H,2H2,1H3,(H,6,7)/t3-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.12 g/mol  logS: 0.38989  SlogP: -0.1716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189963  Sterimol/B1: 2.45434  Sterimol/B2: 2.91531  Sterimol/B3: 2.97804
  Sterimol/B4: 5.08327  Sterimol/L: 8.82054 
 
 Surface and Volume Properties
  Accessible surface: 286.671  Positive charged surface: 192.037  Negative charged surface: 94.634  Volume: 110.375
  Hydrophobic surface: 101.328  Hydrophilic surface: 185.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03915348
SIAL-ZINC03132105