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CHEMBRIDGE-ZINC03878477

 MMsINC code: MMs00755901
Type: Neutral
Formula: C13H19NO3
SMILES:   O1C(CO)C(O)CC1Nc1cc(C)c(cc1)C
InChI:   InChI=1/C13H19NO3/c1-8-3-4-10(5-9(8)2)14-13-6-11(16)12(7-15)17-13/h3-5,11-16H,6-7H2,1-2H3/t11-,12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=70.3156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.299 g/mol  logS: -2.09808  SlogP: 1.18354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123579  Sterimol/B1: 3.11298  Sterimol/B2: 4.26619  Sterimol/B3: 4.50186
  Sterimol/B4: 5.14992  Sterimol/L: 13.7569 
 
 Surface and Volume Properties
  Accessible surface: 479.369  Positive charged surface: 330.962  Negative charged surface: 148.406  Volume: 238.125
  Hydrophobic surface: 365.409  Hydrophilic surface: 113.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.