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NCID-ZINC01732414

 MMsINC code: MMs02355176
Type: Neutral
Formula: C9H17NO2
SMILES:   O(C(=O)C)CCN1CCCCC1
InChI:   InChI=1/C9H17NO2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.5962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -0.65811  SlogP: 1.0354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176723  Sterimol/B1: 2.38107  Sterimol/B2: 2.9081  Sterimol/B3: 4.17762
  Sterimol/B4: 5.18341  Sterimol/L: 11.8185 
 
 Surface and Volume Properties
  Accessible surface: 398.377  Positive charged surface: 313.678  Negative charged surface: 84.6987  Volume: 182.5
  Hydrophobic surface: 354.833  Hydrophilic surface: 43.544
 
 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


MMs02355177
NCID-ZINC01732414