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PUBCHEM-ZINC06185640

 MMsINC code: MMs03586648
Type: Neutral
Formula: C7H14N2O3
SMILES:   OC1C(O)C2N(CC1O)CCN2
InChI:   InChI=1/C7H14N2O3/c10-4-3-9-2-1-8-7(9)6(12)5(4)11/h4-8,10-12H,1-3H2/t4-,5+,6-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.2 g/mol  logS: 1.17384  SlogP: -2.686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117364  Sterimol/B1: 2.58361  Sterimol/B2: 3.08943  Sterimol/B3: 4.20788
  Sterimol/B4: 4.29002  Sterimol/L: 10.2843 
 
 Surface and Volume Properties
  Accessible surface: 348.702  Positive charged surface: 291.675  Negative charged surface: 57.0266  Volume: 159.125
  Hydrophobic surface: 189.559  Hydrophilic surface: 159.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: no related molecules available.