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ACROSORGANICS-ZINC00056653

 MMsINC code: MMs00003274
Type: Neutral
Formula: C11H17NO3
SMILES:   Oc1cc(ccc1O)C(O)CNC(C)C
InChI:   InChI=1/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.261 g/mol  logS: -0.85336  SlogP: 1.2247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082428  Sterimol/B1: 2.39025  Sterimol/B2: 2.48639  Sterimol/B3: 4.05096
  Sterimol/B4: 5.4381  Sterimol/L: 13.9457 
 
 Surface and Volume Properties
  Accessible surface: 448.656  Positive charged surface: 299.453  Negative charged surface: 149.204  Volume: 211.75
  Hydrophobic surface: 255.103  Hydrophilic surface: 193.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00003275
ACROSORGANICS-ZINC00056653