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CHEMDIV-ZINC06811670

 MMsINC code: MMs01039433
Type: Neutral
Formula: C27H31NO2
SMILES:   O(CC)c1ccc(cc1)C(O)(C(CN1CCCC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H31NO2/c1-2-30-25-17-15-24(16-18-25)27(29,23-13-7-4-8-14-23)26(21-28-19-9-10-20-28)22-11-5-3-6-12-22/h3-8,11-18,26,29H,2,9-10,19-21H2,1H3/t26-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.55 g/mol  logS: -5.45559  SlogP: 5.5123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145075  Sterimol/B1: 3.78607  Sterimol/B2: 4.76139  Sterimol/B3: 5.78777
  Sterimol/B4: 8.50888  Sterimol/L: 16.9564 
 
 Surface and Volume Properties
  Accessible surface: 683.357  Positive charged surface: 474.588  Negative charged surface: 208.769  Volume: 420
  Hydrophobic surface: 635.66  Hydrophilic surface: 47.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01039434
CHEMDIV-ZINC06811670