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NCID-ZINC01744888

 MMsINC code: MMs02360443
Type: Neutral
Formula: C25H27NO3
SMILES:   O1CCN(CC1)C(C(O)C(O)(c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H27NO3/c27-24(23(20-10-4-1-5-11-20)26-16-18-29-19-17-26)25(28,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,23-24,27-28H,16-19H2/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.495 g/mol  logS: -4.67853  SlogP: 3.7639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.430437  Sterimol/B1: 2.49325  Sterimol/B2: 3.31979  Sterimol/B3: 7.72612
  Sterimol/B4: 9.6728  Sterimol/L: 14.3285 
 
 Surface and Volume Properties
  Accessible surface: 608.945  Positive charged surface: 404.148  Negative charged surface: 204.797  Volume: 390.125
  Hydrophobic surface: 567.196  Hydrophilic surface: 41.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules


MMs02360444
NCID-ZINC01744888