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BACHEM-ZINC01724679

 MMsINC code: MMs00482576
Type: Neutral
Formula: C9H17NO2
SMILES:   OC(=O)C(NC)C1CCCCC1
InChI:   InChI=1/C9H17NO2/c1-10-8(9(11)12)7-5-3-2-4-6-7/h7-8,10H,2-6H2,1H3,(H,11,12)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -1.52769  SlogP: 1.2393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205876  Sterimol/B1: 2.78081  Sterimol/B2: 2.93066  Sterimol/B3: 4.06178
  Sterimol/B4: 4.78926  Sterimol/L: 11.1188 
 
 Surface and Volume Properties
  Accessible surface: 366.875  Positive charged surface: 299.24  Negative charged surface: 67.636  Volume: 177.75
  Hydrophobic surface: 282.664  Hydrophilic surface: 84.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.