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PUBCHEM-ZINC04098892

 MMsINC code: MMs03091329
Type: Neutral
Formula: C7H13NO3
SMILES:   OC1C2(O)NC(CC1O)CC2
InChI:   InChI=1/C7H13NO3/c9-5-3-4-1-2-7(11,8-4)6(5)10/h4-6,8-11H,1-3H2/t4-,5+,6+,7-/m0/s1

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Potential Energy
Epot(MMFF94)=67.2957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.185 g/mol  logS: 0.29119  SlogP: -1.4475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.628871  Sterimol/B1: 2.55803  Sterimol/B2: 2.56228  Sterimol/B3: 4.25257
  Sterimol/B4: 5.58793  Sterimol/L: 8.44382 
 
 Surface and Volume Properties
  Accessible surface: 314.972  Positive charged surface: 237.233  Negative charged surface: 77.7385  Volume: 143.75
  Hydrophobic surface: 169.459  Hydrophilic surface: 145.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.