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COMGENEX-ZINC06835314

 MMsINC code: MMs01214163
Type: Neutral
Formula: C21H29FN2O3
SMILES:   Fc1ccc(cc1)C(=O)N1C(COC12CCC(CC2)C)C(=O)NC(CC)C
InChI:   InChI=1/C21H29FN2O3/c1-4-15(3)23-19(25)18-13-27-21(11-9-14(2)10-12-21)24(18)20(26)16-5-7-17(22)8-6-16/h5-8,14-15,18H,4,9-13H2,1-3H3,(H,23,25)/t14-,15-,18-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=299.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.472 g/mol  logS: -5.08256  SlogP: 3.4878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102272  Sterimol/B1: 2.13584  Sterimol/B2: 3.07766  Sterimol/B3: 4.71466
  Sterimol/B4: 8.94763  Sterimol/L: 14.8283 
 
 Surface and Volume Properties
  Accessible surface: 572.083  Positive charged surface: 388.732  Negative charged surface: 183.351  Volume: 358.875
  Hydrophobic surface: 491.41  Hydrophilic surface: 80.673
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.