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PUBCHEM-ZINC03705477

 MMsINC code: MMs03051291
Type: Neutral
Formula: C12H19NO
SMILES:   O(CC)c1c(cc(cc1C)C)C(N)C
InChI:   InChI=1/C12H19NO/c1-5-14-12-9(3)6-8(2)7-11(12)10(4)13/h6-7,10H,5,13H2,1-4H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.29 g/mol  logS: -2.38899  SlogP: 2.81734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140089  Sterimol/B1: 2.59488  Sterimol/B2: 3.77546  Sterimol/B3: 4.59783
  Sterimol/B4: 5.87777  Sterimol/L: 11.9401 
 
 Surface and Volume Properties
  Accessible surface: 431.93  Positive charged surface: 304.437  Negative charged surface: 127.493  Volume: 215.75
  Hydrophobic surface: 333.578  Hydrophilic surface: 98.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03051292
PUBCHEM-ZINC03705477