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CHEMBRIDGE-ZINC00448147

 MMsINC code: MMs00617903
Type: Neutral
Formula: C17H27NO3
SMILES:   O1C(CN(CC1C)CC(O)COc1cc(ccc1C)C)C
InChI:   InChI=1/C17H27NO3/c1-12-5-6-13(2)17(7-12)20-11-16(19)10-18-8-14(3)21-15(4)9-18/h5-7,14-16,19H,8-11H2,1-4H3/t14-,15+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.407 g/mol  logS: -2.7109  SlogP: 2.15234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477666  Sterimol/B1: 2.18853  Sterimol/B2: 2.96515  Sterimol/B3: 4.52441
  Sterimol/B4: 7.57257  Sterimol/L: 17.1488 
 
 Surface and Volume Properties
  Accessible surface: 598.48  Positive charged surface: 431.101  Negative charged surface: 167.38  Volume: 310
  Hydrophobic surface: 503.748  Hydrophilic surface: 94.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00617904
CHEMBRIDGE-ZINC00448147