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NCID-ZINC01733539

 MMsINC code: MMs02355970
Type: Neutral
Formula: C10H21NO
SMILES:   O=C(NCCCCC)CCCC
InChI:   InChI=1/C10H21NO/c1-3-5-7-9-11-10(12)8-6-4-2/h3-9H2,1-2H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.25313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.284 g/mol  logS: -2.5621  SlogP: 2.483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236014  Sterimol/B1: 2.37536  Sterimol/B2: 2.37546  Sterimol/B3: 2.89144
  Sterimol/B4: 3.0126  Sterimol/L: 17.1474 
 
 Surface and Volume Properties
  Accessible surface: 453.953  Positive charged surface: 360.782  Negative charged surface: 93.1707  Volume: 201.625
  Hydrophobic surface: 359.761  Hydrophilic surface: 94.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.