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NCID-ZINC01670506

 MMsINC code: MMs02306529
Type: Neutral
Formula: C10H17NO2
SMILES:   O=C1N(CCCCCC)C(=O)CC1
InChI:   InChI=1/C10H17NO2/c1-2-3-4-5-8-11-9(12)6-7-10(11)13/h2-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.9513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.251 g/mol  logS: -2.03175  SlogP: 1.7157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074333  Sterimol/B1: 2.32592  Sterimol/B2: 3.94152  Sterimol/B3: 3.98534
  Sterimol/B4: 4.0084  Sterimol/L: 14.0965 
 
 Surface and Volume Properties
  Accessible surface: 422.728  Positive charged surface: 302.033  Negative charged surface: 120.695  Volume: 195.75
  Hydrophobic surface: 318.304  Hydrophilic surface: 104.424
 
 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: no related molecules available.