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NCID-ZINC01758878

 MMsINC code: MMs02366198
Type: Neutral
Formula: C26H29NO3
SMILES:   O(C)c1ccc(cc1)C(OC(=O)C(c1ccccc1)c1ccccc1)C(N(C)C)C
InChI:   InChI=1/C26H29NO3/c1-19(27(2)3)25(22-15-17-23(29-4)18-16-22)30-26(28)24(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-19,24-25H,1-4H3/t19-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.522 g/mol  logS: -5.51392  SlogP: 5.1572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247443  Sterimol/B1: 3.80774  Sterimol/B2: 5.28626  Sterimol/B3: 6.30035
  Sterimol/B4: 6.93045  Sterimol/L: 17.1133 
 
 Surface and Volume Properties
  Accessible surface: 691.898  Positive charged surface: 474.935  Negative charged surface: 216.963  Volume: 414.5
  Hydrophobic surface: 651.655  Hydrophilic surface: 40.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02366199
NCID-ZINC01758878