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CHEMDIV-ZINC06940698

 MMsINC code: MMs01066046
Type: Neutral
Formula: C26H29NO4
SMILES:   O1c2c(c3c(oc(C(=O)NCCc4ccccc4)c3C)cc2)C(O)CC12CCCCC2
InChI:   InChI=1/C26H29NO4/c1-17-22-20(30-24(17)25(29)27-15-12-18-8-4-2-5-9-18)10-11-21-23(22)19(28)16-26(31-21)13-6-3-7-14-26/h2,4-5,8-11,19,28H,3,6-7,12-16H2,1H3,(H,27,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.521 g/mol  logS: -6.76225  SlogP: 5.32799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379397  Sterimol/B1: 2.45189  Sterimol/B2: 3.74217  Sterimol/B3: 3.95019
  Sterimol/B4: 7.08276  Sterimol/L: 22.4029 
 
 Surface and Volume Properties
  Accessible surface: 702.627  Positive charged surface: 478.414  Negative charged surface: 218.841  Volume: 409.125
  Hydrophobic surface: 623.472  Hydrophilic surface: 79.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.