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PUBCHEM-ZINC02816498

 MMsINC code: MMs02932139
Type: Neutral
Formula: C7H13NO3
SMILES:   OC(=O)C1N(C1)C(CO)(C)C
InChI:   InChI=1/C7H13NO3/c1-7(2,4-9)8-3-5(8)6(10)11/h5,9H,3-4H2,1-2H3,(H,10,11)/t5-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=64.8182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.185 g/mol  logS: -0.08499  SlogP: -0.4739  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.206272  Sterimol/B1: 2.17536  Sterimol/B2: 2.72802  Sterimol/B3: 3.92779
  Sterimol/B4: 5.23059  Sterimol/L: 11.3619 
 
 Surface and Volume Properties
  Accessible surface: 346.706  Positive charged surface: 227.053  Negative charged surface: 119.652  Volume: 152.625
  Hydrophobic surface: 165.522  Hydrophilic surface: 181.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.