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PUBCHEM-ZINC06468903

 MMsINC code: MMs03750491
Type: Neutral
Formula: C26H31NO3
SMILES:   OC(C(C(O)CN(Cc1ccccc1)Cc1ccccc1)C)c1ccc(cc1)CO
InChI:   InChI=1/C26H31NO3/c1-20(26(30)24-14-12-23(19-28)13-15-24)25(29)18-27(16-21-8-4-2-5-9-21)17-22-10-6-3-7-11-22/h2-15,20,25-26,28-30H,16-19H2,1H3/t20-,25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.538 g/mol  logS: -4.56161  SlogP: 4.8064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542471  Sterimol/B1: 2.32512  Sterimol/B2: 4.49993  Sterimol/B3: 4.81916
  Sterimol/B4: 8.10629  Sterimol/L: 19.3271 
 
 Surface and Volume Properties
  Accessible surface: 700.093  Positive charged surface: 422.554  Negative charged surface: 277.539  Volume: 415.625
  Hydrophobic surface: 554.48  Hydrophilic surface: 145.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03750492
PUBCHEM-ZINC06468903