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PUBCHEM-ZINC03645182

 MMsINC code: MMs03032613
Type: Neutral
Formula: C5H9NO3
SMILES:   OC1(CC1)C(N)C(O)=O
InChI:   InChI=1/C5H9NO3/c6-3(4(7)8)5(9)1-2-5/h3,9H,1-2,6H2,(H,7,8)/t3-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.131 g/mol  logS: 0.37242  SlogP: -1.0768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267576  Sterimol/B1: 3.2027  Sterimol/B2: 3.2343  Sterimol/B3: 3.72384
  Sterimol/B4: 3.82274  Sterimol/L: 8.68755 
 
 Surface and Volume Properties
  Accessible surface: 295.183  Positive charged surface: 180.548  Negative charged surface: 114.635  Volume: 119.875
  Hydrophobic surface: 87.0845  Hydrophilic surface: 208.0985
 
 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


MMs03032614
PUBCHEM-ZINC03645182