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NCID-ZINC01562142

 MMsINC code: MMs02224162
Type: Neutral
Formula: C6H13NO2
SMILES:   OC1CCCNC1CO
InChI:   InChI=1/C6H13NO2/c8-4-5-6(9)2-1-3-7-5/h5-9H,1-4H2/t5-,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.3888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.175 g/mol  logS: 0.49522  SlogP: -0.9084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191238  Sterimol/B1: 2.66066  Sterimol/B2: 3.40644  Sterimol/B3: 3.49661
  Sterimol/B4: 4.04977  Sterimol/L: 9.82178 
 
 Surface and Volume Properties
  Accessible surface: 312.822  Positive charged surface: 264.293  Negative charged surface: 48.5294  Volume: 133.625
  Hydrophobic surface: 204.116  Hydrophilic surface: 108.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02224163
NCID-ZINC01562142