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PUBCHEM-ZINC01998690

 MMsINC code: MMs02841124
Type: Neutral
Formula: C11H17NO3
SMILES:   O(C)c1cc(OC)ccc1C(O)C(N)C
InChI:   InChI=1/C11H17NO3/c1-7(12)11(13)9-5-4-8(14-2)6-10(9)15-3/h4-7,11,13H,12H2,1-3H3/t7-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.261 g/mol  logS: -1.27523  SlogP: 1.1799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990778  Sterimol/B1: 2.29774  Sterimol/B2: 2.4083  Sterimol/B3: 4.58187
  Sterimol/B4: 7.30407  Sterimol/L: 12.9623 
 
 Surface and Volume Properties
  Accessible surface: 426.908  Positive charged surface: 329.782  Negative charged surface: 97.1265  Volume: 211.125
  Hydrophobic surface: 307.187  Hydrophilic surface: 119.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02841125
PUBCHEM-ZINC01998690