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PUBCHEM-ZINC06021008

 MMsINC code: MMs03496222
Type: Neutral
Formula: C11H17NO2
SMILES:   O(C)c1cc(OC)ccc1CC(N)C
InChI:   InChI=1/C11H17NO2/c1-8(12)6-9-4-5-10(13-2)7-11(9)14-3/h4-5,7-8H,6,12H2,1-3H3/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.262 g/mol  logS: -1.53924  SlogP: 1.59347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823283  Sterimol/B1: 3.10006  Sterimol/B2: 3.11641  Sterimol/B3: 3.26101
  Sterimol/B4: 6.19549  Sterimol/L: 13.1311 
 
 Surface and Volume Properties
  Accessible surface: 425.706  Positive charged surface: 340.891  Negative charged surface: 84.8151  Volume: 205.75
  Hydrophobic surface: 346.07  Hydrophilic surface: 79.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03496223
PUBCHEM-ZINC06021008