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ENAMINE-ZINC05785809

 MMsINC code: MMs01638346
Type: Neutral
Formula: C25H31NO5
SMILES:   O(CCOc1ccccc1)c1ccccc1C(OCC(=O)NC1CCCC(C)C1C)=O
InChI:   InChI=1/C25H31NO5/c1-18-9-8-13-22(19(18)2)26-24(27)17-31-25(28)21-12-6-7-14-23(21)30-16-15-29-20-10-4-3-5-11-20/h3-7,10-12,14,18-19,22H,8-9,13,15-17H2,1-2H3,(H,26,27)/t18-,19-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.525 g/mol  logS: -6.02241  SlogP: 4.2421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038891  Sterimol/B1: 2.53655  Sterimol/B2: 5.45423  Sterimol/B3: 5.77113
  Sterimol/B4: 9.21882  Sterimol/L: 19.3682 
 
 Surface and Volume Properties
  Accessible surface: 765.561  Positive charged surface: 513.599  Negative charged surface: 251.962  Volume: 421.25
  Hydrophobic surface: 654.715  Hydrophilic surface: 110.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.