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PUBCHEM-ZINC02694583

 MMsINC code: MMs02911028
Type: Neutral
Formula: C18H29NO3
SMILES:   O1C(CN(CC1C)CC(O)COC(CC)c1ccccc1)C
InChI:   InChI=1/C18H29NO3/c1-4-18(16-8-6-5-7-9-16)21-13-17(20)12-19-10-14(2)22-15(3)11-19/h5-9,14-15,17-18,20H,4,10-13H2,1-3H3/t14-,15+,17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.434 g/mol  logS: -2.67131  SlogP: 2.7199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589  Sterimol/B1: 2.29113  Sterimol/B2: 2.7306  Sterimol/B3: 4.31178
  Sterimol/B4: 8.23294  Sterimol/L: 17.0961 
 
 Surface and Volume Properties
  Accessible surface: 616.366  Positive charged surface: 440.652  Negative charged surface: 175.714  Volume: 329.25
  Hydrophobic surface: 508.594  Hydrophilic surface: 107.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02911029
PUBCHEM-ZINC02694583