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NCID-ZINC04886745

 MMsINC code: MMs02412163
Type: Neutral
Formula: C7H13NO2
SMILES:   OC(=O)C1N(CCCC1)C
InChI:   InChI=1/C7H13NO2/c1-8-5-3-2-4-6(8)7(9)10/h6H,2-5H2,1H3,(H,9,10)/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.186 g/mol  logS: -0.23842  SlogP: 0.5553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1637  Sterimol/B1: 2.41618  Sterimol/B2: 2.82504  Sterimol/B3: 2.93174
  Sterimol/B4: 5.9185  Sterimol/L: 9.66351 
 
 Surface and Volume Properties
  Accessible surface: 321.989  Positive charged surface: 254.8  Negative charged surface: 67.1897  Volume: 144.625
  Hydrophobic surface: 236.453  Hydrophilic surface: 85.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.