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ACROSORGANICS-ZINC00056652

 MMsINC code: MMs00003272
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3396 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: 0.069456  Sterimol/B1: 2.26038  Sterimol/B2: 2.73645  Sterimol/B3: 4.58109
  Sterimol/B4: 4.98743  Sterimol/L: 14.053 
 
 Surface and Volume Properties
  Accessible surface: 443.826  Positive charged surface: 297.86  Negative charged surface: 145.966  Volume: 211.75
  Hydrophobic surface: 257.015  Hydrophilic surface: 186.811
 
 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


MMs00003273
ACROSORGANICS-ZINC00056652