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COMGENEX-ZINC06728106

 MMsINC code: MMs01196237
Type: Neutral
Formula: C24H27NO4
SMILES:   O1CCCC1C(=O)N(Cc1cc2OCCOc2cc1)C1CCCc2c1cccc2
InChI:   InChI=1/C24H27NO4/c26-24(22-9-4-12-27-22)25(20-8-3-6-18-5-1-2-7-19(18)20)16-17-10-11-21-23(15-17)29-14-13-28-21/h1-2,5,7,10-11,15,20,22H,3-4,6,8-9,12-14,16H2/t20-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.483 g/mol  logS: -5.0384  SlogP: 4.40487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121674  Sterimol/B1: 2.93685  Sterimol/B2: 3.86813  Sterimol/B3: 4.66648
  Sterimol/B4: 8.84656  Sterimol/L: 16.3541 
 
 Surface and Volume Properties
  Accessible surface: 631.761  Positive charged surface: 450.648  Negative charged surface: 181.113  Volume: 382.25
  Hydrophobic surface: 577.953  Hydrophilic surface: 53.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.