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PUBCHEM-ZINC04098580

 MMsINC code: MMs03091090
Type: Ionized
Formula: C6H13NO3
SMILES:   OC1CC[NH2+]C(CO)C1[O-]
InChI:   InChI=1/C6H12NO3/c8-3-4-6(10)5(9)1-2-7-4/h4-9H,1-3H2/q-1/p+1/t4-,5-,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.56974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.174 g/mol  logS: 0.8524  SlogP: -2.5256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157171  Sterimol/B1: 2.57999  Sterimol/B2: 3.17314  Sterimol/B3: 3.38305
  Sterimol/B4: 5.32894  Sterimol/L: 9.75038 
 
 Surface and Volume Properties
  Accessible surface: 319.692  Positive charged surface: 245.964  Negative charged surface: 73.7283  Volume: 139
  Hydrophobic surface: 167.168  Hydrophilic surface: 152.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 1
  Chiral centers: 3
 
 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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Parent related molecule:


MMs03091089
PUBCHEM-ZINC04098580