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NCID-ZINC01596208

 MMsINC code: MMs02250303
Type: Neutral
Formula: C8H15NO2
SMILES:   O(CC1CCNCC1)C(=O)C
InChI:   InChI=1/C8H15NO2/c1-7(10)11-6-8-2-4-9-5-3-8/h8-9H,2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.83165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.213 g/mol  logS: -0.40172  SlogP: 0.5491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844079  Sterimol/B1: 2.76539  Sterimol/B2: 3.17974  Sterimol/B3: 3.55114
  Sterimol/B4: 4.16289  Sterimol/L: 12.0036 
 
 Surface and Volume Properties
  Accessible surface: 369.016  Positive charged surface: 290.625  Negative charged surface: 78.391  Volume: 163.75
  Hydrophobic surface: 298.479  Hydrophilic surface: 70.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02250304
NCID-ZINC01596208