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PUBCHEM-ZINC03613904

 MMsINC code: MMs03022520
Type: Neutral
Formula: C12H23NO2
SMILES:   O(C(=O)C(C)(C)C)CCN1CCCCC1
InChI:   InChI=1/C12H23NO2/c1-12(2,3)11(14)15-10-9-13-7-5-4-6-8-13/h4-10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.321 g/mol  logS: -1.26342  SlogP: 2.0616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146823  Sterimol/B1: 2.87728  Sterimol/B2: 3.53534  Sterimol/B3: 4.42876
  Sterimol/B4: 4.61157  Sterimol/L: 13.0214 
 
 Surface and Volume Properties
  Accessible surface: 465.178  Positive charged surface: 367.063  Negative charged surface: 98.1146  Volume: 234.75
  Hydrophobic surface: 390.033  Hydrophilic surface: 75.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03022521
PUBCHEM-ZINC03613904