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ACROSORGANICS-ZINC00366885

 MMsINC code: MMs00006792
Type: Neutral
Formula: C10H17NO3
SMILES:   OC(=O)CC1(CCCCC1)CC(=O)N
InChI:   InChI=1/C10H17NO3/c11-8(12)6-10(7-9(13)14)4-2-1-3-5-10/h1-7H2,(H2,11,12)(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.25 g/mol  logS: -2.30461  SlogP: 1.287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.311696  Sterimol/B1: 2.32152  Sterimol/B2: 3.32545  Sterimol/B3: 3.97733
  Sterimol/B4: 7.39557  Sterimol/L: 10.3378 
 
 Surface and Volume Properties
  Accessible surface: 383.04  Positive charged surface: 275.999  Negative charged surface: 107.041  Volume: 189.75
  Hydrophobic surface: 211.665  Hydrophilic surface: 171.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00006793
ACROSORGANICS-ZINC00366885