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PUBCHEM-ZINC00139322

 MMsINC code: MMs02635309
Type: Neutral
Formula: C12H15NO3
SMILES:   O1C(CN(C(C)c2ccccc2)C1=O)CO
InChI:   InChI=1/C12H15NO3/c1-9(10-5-3-2-4-6-10)13-7-11(8-14)16-12(13)15/h2-6,9,11,14H,7-8H2,1H3/t9-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=45.7535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.256 g/mol  logS: -1.77535  SlogP: 1.6562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149923  Sterimol/B1: 2.06817  Sterimol/B2: 2.18295  Sterimol/B3: 5.48015
  Sterimol/B4: 5.93438  Sterimol/L: 13.3855 
 
 Surface and Volume Properties
  Accessible surface: 435.891  Positive charged surface: 277.309  Negative charged surface: 158.582  Volume: 214.5
  Hydrophobic surface: 301.106  Hydrophilic surface: 134.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.