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NCID-ZINC05758765

 MMsINC code: MMs02494965
Type: Neutral
Formula: C13H17NO3
SMILES:   O1N=C(CC1(OCC)C(O)C)c1ccccc1
InChI:   InChI=1/C13H17NO3/c1-3-16-13(10(2)15)9-12(14-17-13)11-7-5-4-6-8-11/h4-8,10,15H,3,9H2,1-2H3/t10-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=73.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.283 g/mol  logS: -2.59858  SlogP: 1.9246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129983  Sterimol/B1: 2.19736  Sterimol/B2: 3.10053  Sterimol/B3: 4.14928
  Sterimol/B4: 7.6444  Sterimol/L: 13.4901 
 
 Surface and Volume Properties
  Accessible surface: 467.852  Positive charged surface: 291.22  Negative charged surface: 176.632  Volume: 233.875
  Hydrophobic surface: 349.762  Hydrophilic surface: 118.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.