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NCID-ZINC01601477

 MMsINC code: MMs02254382
Type: Neutral
Formula: C5H11NO
SMILES:   O1CC(NCC1)C
InChI:   InChI=1/C5H11NO/c1-5-4-7-3-2-6-5/h5-6H,2-4H2,1H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.149 g/mol  logS: 0.02383  SlogP: -0.0053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195496  Sterimol/B1: 2.60601  Sterimol/B2: 2.78582  Sterimol/B3: 3.07296
  Sterimol/B4: 3.83481  Sterimol/L: 8.79494 
 
 Surface and Volume Properties
  Accessible surface: 275.235  Positive charged surface: 233.451  Negative charged surface: 41.7847  Volume: 111.5
  Hydrophobic surface: 218.257  Hydrophilic surface: 56.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02254383
NCID-ZINC01601477