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PUBCHEM-ZINC04202457

 MMsINC code: MMs03098815
Type: Neutral
Formula: C11H21NO2
SMILES:   OC(=O)C1(N)CCCCCCCCC1
InChI:   InChI=1/C11H21NO2/c12-11(10(13)14)8-6-4-2-1-3-5-7-9-11/h1-9,12H2,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.294 g/mol  logS: -2.80976  SlogP: 2.293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227244  Sterimol/B1: 3.03219  Sterimol/B2: 3.4868  Sterimol/B3: 4.45755
  Sterimol/B4: 4.69328  Sterimol/L: 11.3909 
 
 Surface and Volume Properties
  Accessible surface: 387.673  Positive charged surface: 274.792  Negative charged surface: 112.881  Volume: 207.75
  Hydrophobic surface: 274.758  Hydrophilic surface: 112.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03098816
PUBCHEM-ZINC04202457