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PUBCHEM-ZINC06506138

 MMsINC code: MMs03775223
Type: Neutral
Formula: C11H18N2O2
SMILES:   Oc1ccc(cc1)CC(N)CCC(O)N
InChI:   InChI=1/C11H18N2O2/c12-9(3-6-11(13)15)7-8-1-4-10(14)5-2-8/h1-2,4-5,9,11,14-15H,3,6-7,12-13H2/t9-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.2436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.277 g/mol  logS: -0.52241  SlogP: 0.31927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608306  Sterimol/B1: 2.44781  Sterimol/B2: 3.07921  Sterimol/B3: 3.20156
  Sterimol/B4: 4.91962  Sterimol/L: 15.2928 
 
 Surface and Volume Properties
  Accessible surface: 448.528  Positive charged surface: 314.046  Negative charged surface: 134.482  Volume: 214.125
  Hydrophobic surface: 249.253  Hydrophilic surface: 199.275
 
 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


MMs03775224
PUBCHEM-ZINC06506138