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CHEMBLOCK-ZINC00092583

 MMsINC code: MMs00496523
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+/m1/s1

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Potential Energy
Epot(MMFF94)=70.4863 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: 0.142498  Sterimol/B1: 3.16489  Sterimol/B2: 3.51301  Sterimol/B3: 4.20641
  Sterimol/B4: 4.3886  Sterimol/L: 13.2123 
 
 Surface and Volume Properties
  Accessible surface: 430.877  Positive charged surface: 267.027  Negative charged surface: 163.85  Volume: 221.125
  Hydrophobic surface: 303.034  Hydrophilic surface: 127.843
 
 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.