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NCID-ZINC01562143

 MMsINC code: MMs02224164
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2236 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: 0.17156  Sterimol/B1: 2.57538  Sterimol/B2: 3.17363  Sterimol/B3: 3.58125
  Sterimol/B4: 4.78342  Sterimol/L: 9.80112 
 
 Surface and Volume Properties
  Accessible surface: 313.512  Positive charged surface: 259.477  Negative charged surface: 54.0353  Volume: 133.75
  Hydrophobic surface: 198.17  Hydrophilic surface: 115.342
 
 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


MMs02224165
NCID-ZINC01562143