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ENAMINE-ZINC04195355

 MMsINC code: MMs01532893
Type: Neutral
Formula: C19H30NO3+
SMILES:   O(CC(O)C[NH+]1CCCCC1C)c1ccc(cc1OC)CC=C
InChI:   InChI=1/C19H29NO3/c1-4-7-16-9-10-18(19(12-16)22-3)23-14-17(21)13-20-11-6-5-8-15(20)2/h4,9-10,12,15,17,21H,1,5-8,11,13-14H2,2-3H3/p+1/t15-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.453 g/mol  logS: -3.70957  SlogP: 1.62067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568202  Sterimol/B1: 2.16579  Sterimol/B2: 4.82243  Sterimol/B3: 5.19855
  Sterimol/B4: 5.8237  Sterimol/L: 18.8429 
 
 Surface and Volume Properties
  Accessible surface: 637.033  Positive charged surface: 500.61  Negative charged surface: 136.424  Volume: 345.25
  Hydrophobic surface: 532.475  Hydrophilic surface: 104.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01532894
ENAMINE-ZINC04195355