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CHEMBRIDGE-ZINC04867320

 MMsINC code: MMs00805733
Type: Neutral
Formula: C17H27NO2
SMILES:   O(CC(O)CN1C(CCCC1C)C)c1ccccc1C
InChI:   InChI=1/C17H27NO2/c1-13-7-4-5-10-17(13)20-12-16(19)11-18-14(2)8-6-9-15(18)3/h4-5,7,10,14-16,19H,6,8-9,11-12H2,1-3H3/t14-,15+,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.408 g/mol  logS: -2.69965  SlogP: 2.99762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125435  Sterimol/B1: 2.25366  Sterimol/B2: 2.44213  Sterimol/B3: 6.07249
  Sterimol/B4: 6.13048  Sterimol/L: 15.8191 
 
 Surface and Volume Properties
  Accessible surface: 542.033  Positive charged surface: 381.127  Negative charged surface: 160.906  Volume: 299.5
  Hydrophobic surface: 480.65  Hydrophilic surface: 61.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00805734
CHEMBRIDGE-ZINC04867320