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CHEMBRIDGE-ZINC02068144

 MMsINC code: MMs00701318
Type: Neutral
Formula: C15H21NO2
SMILES:   O=C1N(C2CCCCC2)C(=O)C2C1C1CC2CC1
InChI:   InChI=1/C15H21NO2/c17-14-12-9-6-7-10(8-9)13(12)15(18)16(14)11-4-2-1-3-5-11/h9-13H,1-8H2/t9-,10+,12+,13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.338 g/mol  logS: -3.17337  SlogP: 2.3502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12475  Sterimol/B1: 3.30343  Sterimol/B2: 3.44432  Sterimol/B3: 4.20756
  Sterimol/B4: 4.47522  Sterimol/L: 13.426 
 
 Surface and Volume Properties
  Accessible surface: 447.547  Positive charged surface: 323.38  Negative charged surface: 124.167  Volume: 247.375
  Hydrophobic surface: 391.128  Hydrophilic surface: 56.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.