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PUBCHEM-ZINC05649583

 MMsINC code: MMs03335648
Type: Neutral
Formula: C12H19NO
SMILES:   OC(C(N(CC)C)C)c1ccccc1
InChI:   InChI=1/C12H19NO/c1-4-13(3)10(2)12(14)11-8-6-5-7-9-11/h5-10,12,14H,4H2,1-3H3/t10-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.29 g/mol  logS: -1.70821  SlogP: 2.1557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112855  Sterimol/B1: 2.98783  Sterimol/B2: 3.05738  Sterimol/B3: 3.88081
  Sterimol/B4: 4.34063  Sterimol/L: 13.3581 
 
 Surface and Volume Properties
  Accessible surface: 418.795  Positive charged surface: 281.509  Negative charged surface: 137.286  Volume: 215.5
  Hydrophobic surface: 341.821  Hydrophilic surface: 76.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03335649
PUBCHEM-ZINC05649583