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CHEMDIV-ZINC06811468

 MMsINC code: MMs01039150
Type: Neutral
Formula: C26H37NO3
SMILES:   O1CCN(CC1)CC(C(O)(CCC(C)C)c1ccc(OCC)cc1)c1ccccc1
InChI:   InChI=1/C26H37NO3/c1-4-30-24-12-10-23(11-13-24)26(28,15-14-21(2)3)25(22-8-6-5-7-9-22)20-27-16-18-29-19-17-27/h5-13,21,25,28H,4,14-20H2,1-3H3/t25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.586 g/mol  logS: -5.50143  SlogP: 5.1366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203607  Sterimol/B1: 3.35726  Sterimol/B2: 3.82751  Sterimol/B3: 6.3863
  Sterimol/B4: 10.7537  Sterimol/L: 17.1419 
 
 Surface and Volume Properties
  Accessible surface: 722.82  Positive charged surface: 542.919  Negative charged surface: 179.901  Volume: 436.5
  Hydrophobic surface: 620.423  Hydrophilic surface: 102.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs01039151
CHEMDIV-ZINC06811468