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CHEMBRIDGE-ZINC02270963

 MMsINC code: MMs00705716
Type: Neutral
Formula: C19H31NO3
SMILES:   O(CCCCN1CC(CC(C1)C)C)c1c(OC)cccc1OC
InChI:   InChI=1/C19H31NO3/c1-15-12-16(2)14-20(13-15)10-5-6-11-23-19-17(21-3)8-7-9-18(19)22-4/h7-9,15-16H,5-6,10-14H2,1-4H3/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.461 g/mol  logS: -2.99514  SlogP: 3.8407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641922  Sterimol/B1: 2.18605  Sterimol/B2: 5.71379  Sterimol/B3: 5.77647
  Sterimol/B4: 6.0896  Sterimol/L: 18.2324 
 
 Surface and Volume Properties
  Accessible surface: 638  Positive charged surface: 530.05  Negative charged surface: 107.95  Volume: 343.75
  Hydrophobic surface: 585.124  Hydrophilic surface: 52.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00705717
CHEMBRIDGE-ZINC02270963