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PUBCHEM-ZINC05134674

 MMsINC code: MMs03209668
Type: Neutral
Formula: C7H13NO2
SMILES:   OC1C2NC(C1)CCC2O
InChI:   InChI=1/C7H13NO2/c9-5-2-1-4-3-6(10)7(5)8-4/h4-10H,1-3H2/t4-,5-,6-,7+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.186 g/mol  logS: 0.14461  SlogP: -0.7675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.441306  Sterimol/B1: 2.39629  Sterimol/B2: 2.84784  Sterimol/B3: 3.84028
  Sterimol/B4: 5.51365  Sterimol/L: 8.29395 
 
 Surface and Volume Properties
  Accessible surface: 309.244  Positive charged surface: 239.271  Negative charged surface: 69.9736  Volume: 138.5
  Hydrophobic surface: 182.674  Hydrophilic surface: 126.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03209669
PUBCHEM-ZINC05134674