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NCID-ZINC01590826

 MMsINC code: MMs02245676
Type: Neutral
Formula: C9H17NO2
SMILES:   O(C(=O)C1(CCCC1N)C)CC
InChI:   InChI=1/C9H17NO2/c1-3-12-8(11)9(2)6-4-5-7(9)10/h7H,3-6,10H2,1-2H3/t7-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -0.72968  SlogP: 1.067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175317  Sterimol/B1: 3.43855  Sterimol/B2: 3.55986  Sterimol/B3: 3.81206
  Sterimol/B4: 4.00821  Sterimol/L: 11.8774 
 
 Surface and Volume Properties
  Accessible surface: 385.967  Positive charged surface: 290.237  Negative charged surface: 95.7299  Volume: 181.25
  Hydrophobic surface: 275.297  Hydrophilic surface: 110.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02245677
NCID-ZINC01590826