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COMGENEX-ZINC04491227

 MMsINC code: MMs01142120
Type: Neutral
Formula: C15H22N2O3
SMILES:   o1cc(cc1)C(=O)N1CCCCC1C(=O)NC(CC)C
InChI:   InChI=1/C15H22N2O3/c1-3-11(2)16-14(18)13-6-4-5-8-17(13)15(19)12-7-9-20-10-12/h7,9-11,13H,3-6,8H2,1-2H3,(H,16,18)/t11-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.352 g/mol  logS: -2.80658  SlogP: 2.189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10161  Sterimol/B1: 2.35782  Sterimol/B2: 4.12489  Sterimol/B3: 4.45419
  Sterimol/B4: 7.51764  Sterimol/L: 12.6932 
 
 Surface and Volume Properties
  Accessible surface: 515.125  Positive charged surface: 336.034  Negative charged surface: 179.09  Volume: 279.125
  Hydrophobic surface: 424.732  Hydrophilic surface: 90.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.