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PUBCHEM-ZINC01998509

 MMsINC code: MMs02840921
Type: Neutral
Formula: C11H17NO3
SMILES:   Oc1cc(ccc1O)C(O)C(NC)CC
InChI:   InChI=1/C11H17NO3/c1-3-8(12-2)11(15)7-4-5-9(13)10(14)6-7/h4-6,8,11-15H,3H2,1-2H3/t8-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.261 g/mol  logS: -0.72792  SlogP: 1.2247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161884  Sterimol/B1: 2.3596  Sterimol/B2: 2.54783  Sterimol/B3: 5.37426
  Sterimol/B4: 5.50009  Sterimol/L: 12.5276 
 
 Surface and Volume Properties
  Accessible surface: 420.042  Positive charged surface: 294.174  Negative charged surface: 125.868  Volume: 210
  Hydrophobic surface: 249.293  Hydrophilic surface: 170.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02840922
PUBCHEM-ZINC01998509