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PUBCHEM-ZINC01998507

 MMsINC code: MMs02840917
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)=62.7938 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: 0.163207  Sterimol/B1: 2.1047  Sterimol/B2: 3.61276  Sterimol/B3: 3.92039
  Sterimol/B4: 6.40653  Sterimol/L: 12.5409 
 
 Surface and Volume Properties
  Accessible surface: 426.634  Positive charged surface: 304.612  Negative charged surface: 122.021  Volume: 212.625
  Hydrophobic surface: 265.015  Hydrophilic surface: 161.619
 
 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


MMs02840918
PUBCHEM-ZINC01998507