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NCID-ZINC03594229

 MMsINC code: MMs02380796
Type: Neutral
Formula: C6H13NO2
SMILES:   OC1C(N)CCCC1O
InChI:   InChI=1/C6H13NO2/c7-4-2-1-3-5(8)6(4)9/h4-6,8-9H,1-3,7H2/t4-,5+,6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.175 g/mol  logS: 0.36903  SlogP: -0.7806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254268  Sterimol/B1: 2.42325  Sterimol/B2: 2.9695  Sterimol/B3: 3.23508
  Sterimol/B4: 5.31103  Sterimol/L: 9.0403 
 
 Surface and Volume Properties
  Accessible surface: 305.069  Positive charged surface: 246.606  Negative charged surface: 58.4629  Volume: 132.25
  Hydrophobic surface: 162.992  Hydrophilic surface: 142.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02380797
NCID-ZINC03594229