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CHEMDIV-ZINC04583984

 MMsINC code: MMs00938443
Type: Neutral
Formula: C25H35NO3
SMILES:   O1CCN(CC1)CC(C(O)(CCCCC)c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C25H35NO3/c1-3-4-8-15-25(27,22-11-13-23(28-2)14-12-22)24(21-9-6-5-7-10-21)20-26-16-18-29-19-17-26/h5-7,9-14,24,27H,3-4,8,15-20H2,1-2H3/t24-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.559 g/mol  logS: -5.17422  SlogP: 4.8906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136267  Sterimol/B1: 2.55067  Sterimol/B2: 2.62992  Sterimol/B3: 5.22295
  Sterimol/B4: 9.59968  Sterimol/L: 16.6375 
 
 Surface and Volume Properties
  Accessible surface: 676.842  Positive charged surface: 533.318  Negative charged surface: 143.524  Volume: 414.875
  Hydrophobic surface: 611.1  Hydrophilic surface: 65.742
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00938444
CHEMDIV-ZINC04583984