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PUBCHEM-ZINC00520800

 MMsINC code: MMs02699333
Type: Neutral
Formula: C14H25NO2
SMILES:   O1CCC(CC1(C)C)C(=O)NC1CCCCC1
InChI:   InChI=1/C14H25NO2/c1-14(2)10-11(8-9-17-14)13(16)15-12-6-4-3-5-7-12/h11-12H,3-10H2,1-2H3,(H,15,16)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.359 g/mol  logS: -2.34017  SlogP: 2.6405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707483  Sterimol/B1: 2.56255  Sterimol/B2: 2.6413  Sterimol/B3: 4.2355
  Sterimol/B4: 5.63628  Sterimol/L: 15.1098 
 
 Surface and Volume Properties
  Accessible surface: 489.923  Positive charged surface: 382.208  Negative charged surface: 107.714  Volume: 255
  Hydrophobic surface: 413.562  Hydrophilic surface: 76.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.