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ENAMINE-ZINC02692819

 MMsINC code: MMs01285770
Type: Neutral
Formula: C23H30NO5+
SMILES:   O1c2c(OCC1COCC(O)C[N+]1(CCOCC1)Cc1ccccc1)cccc2
InChI:   InChI=1/C23H30NO5/c25-20(16-27-17-21-18-28-22-8-4-5-9-23(22)29-21)15-24(10-12-26-13-11-24)14-19-6-2-1-3-7-19/h1-9,20-21,25H,10-18H2/q+1/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.495 g/mol  logS: -3.40147  SlogP: 2.5175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576154  Sterimol/B1: 2.49249  Sterimol/B2: 3.76037  Sterimol/B3: 4.12305
  Sterimol/B4: 9.18582  Sterimol/L: 18.4694 
 
 Surface and Volume Properties
  Accessible surface: 682.618  Positive charged surface: 493.459  Negative charged surface: 189.16  Volume: 390.75
  Hydrophobic surface: 604.17  Hydrophilic surface: 78.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.