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CHEMBLOCK-ZINC00092578

 MMsINC code: MMs00496520
Type: Neutral
Formula: C12H17NO3
SMILES:   O1NC(CC1(O)C(O)(C)C)c1ccccc1
InChI:   InChI=1/C12H17NO3/c1-11(2,14)12(15)8-10(13-16-12)9-6-4-3-5-7-9/h3-7,10,13-15H,8H2,1-2H3/t10-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=74.3669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.272 g/mol  logS: -1.85428  SlogP: 1.2076  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.130968  Sterimol/B1: 3.28455  Sterimol/B2: 3.6494  Sterimol/B3: 4.07863
  Sterimol/B4: 4.29103  Sterimol/L: 12.9073 
 
 Surface and Volume Properties
  Accessible surface: 423.413  Positive charged surface: 261.536  Negative charged surface: 161.878  Volume: 221.875
  Hydrophobic surface: 292.032  Hydrophilic surface: 131.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.