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CHEMDIV-ZINC00184967

 MMsINC code: MMs00836646
Type: Neutral
Formula: C19H31NO
SMILES:   OC(CCC(C)C)(CCN1CCCCC1)c1ccccc1
InChI:   InChI=1/C19H31NO/c1-17(2)11-12-19(21,18-9-5-3-6-10-18)13-16-20-14-7-4-8-15-20/h3,5-6,9-10,17,21H,4,7-8,11-16H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.463 g/mol  logS: -4.08435  SlogP: 4.4979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107905  Sterimol/B1: 2.00834  Sterimol/B2: 3.69452  Sterimol/B3: 4.15776
  Sterimol/B4: 8.927  Sterimol/L: 16.0722 
 
 Surface and Volume Properties
  Accessible surface: 578.916  Positive charged surface: 434.477  Negative charged surface: 144.439  Volume: 324.625
  Hydrophobic surface: 509.659  Hydrophilic surface: 69.257
 
 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


MMs00836647
CHEMDIV-ZINC00184967