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ENAMINE-ZINC03253287

 MMsINC code: MMs01331970
Type: Neutral
Formula: C25H29NO5
SMILES:   o1c2c(cc(OCC(O)CN3CCCCC3)cc2)c(C(OCC)=O)c1-c1ccccc1
InChI:   InChI=1/C25H29NO5/c1-2-29-25(28)23-21-15-20(30-17-19(27)16-26-13-7-4-8-14-26)11-12-22(21)31-24(23)18-9-5-3-6-10-18/h3,5-6,9-12,15,19,27H,2,4,7-8,13-14,16-17H2,1H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.509 g/mol  logS: -6.43421  SlogP: 4.5021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202177  Sterimol/B1: 2.44882  Sterimol/B2: 2.47889  Sterimol/B3: 4.50947
  Sterimol/B4: 9.53389  Sterimol/L: 22.3935 
 
 Surface and Volume Properties
  Accessible surface: 748.537  Positive charged surface: 508.173  Negative charged surface: 235.145  Volume: 418.375
  Hydrophobic surface: 640.531  Hydrophilic surface: 108.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01331971
ENAMINE-ZINC03253287