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COMGENEX-ZINC04460934

 MMsINC code: MMs01140666
Type: Neutral
Formula: C17H26N2O3
SMILES:   O(C)c1cc(ccc1)C(=O)\N=C(/OCCC)\NCCCCC
InChI:   InChI=1/C17H26N2O3/c1-4-6-7-11-18-17(22-12-5-2)19-16(20)14-9-8-10-15(13-14)21-3/h8-10,13H,4-7,11-12H2,1-3H3,(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.0832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.406 g/mol  logS: -4.22869  SlogP: 3.3978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420293  Sterimol/B1: 2.64778  Sterimol/B2: 3.03207  Sterimol/B3: 4.22544
  Sterimol/B4: 11.0997  Sterimol/L: 17.2824 
 
 Surface and Volume Properties
  Accessible surface: 643.787  Positive charged surface: 477.329  Negative charged surface: 166.459  Volume: 323.125
  Hydrophobic surface: 530.482  Hydrophilic surface: 113.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.