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MDPI-ZINC03849536

 MMsINC code: MMs02182479
Type: Neutral
Formula: C12H23NO
SMILES:   O=C1N(CCCCC1)CCCCCC
InChI:   InChI=1/C12H23NO/c1-2-3-4-7-10-13-11-8-5-6-9-12(13)14/h2-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.9962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.322 g/mol  logS: -2.36783  SlogP: 2.9693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101363  Sterimol/B1: 2.82285  Sterimol/B2: 3.06354  Sterimol/B3: 4.35569
  Sterimol/B4: 4.71354  Sterimol/L: 14.0926 
 
 Surface and Volume Properties
  Accessible surface: 450.048  Positive charged surface: 353.991  Negative charged surface: 96.0569  Volume: 227
  Hydrophobic surface: 394.778  Hydrophilic surface: 55.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.