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PUBCHEM-ZINC03794119

 MMsINC code: MMs03076349
Type: Neutral
Formula: C12H17NO3
SMILES:   OC1C(N(CC1O)Cc1ccccc1)CO
InChI:   InChI=1/C12H17NO3/c14-8-10-12(16)11(15)7-13(10)6-9-4-2-1-3-5-9/h1-5,10-12,14-16H,6-8H2/t10-,11+,12-/m1/s1

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Potential Energy
Epot(MMFF94)=74.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.272 g/mol  logS: -0.79755  SlogP: -0.1487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121903  Sterimol/B1: 2.91762  Sterimol/B2: 3.9429  Sterimol/B3: 4.45091
  Sterimol/B4: 4.47359  Sterimol/L: 12.3575 
 
 Surface and Volume Properties
  Accessible surface: 438.611  Positive charged surface: 311.631  Negative charged surface: 126.98  Volume: 220.75
  Hydrophobic surface: 298.73  Hydrophilic surface: 139.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03076350
PUBCHEM-ZINC03794119