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NCID-ZINC01621723

 MMsINC code: MMs02269576
Type: Neutral
Formula: C7H15NO2
SMILES:   O(C(=O)C(CNCC)C)C
InChI:   InChI=1/C7H15NO2/c1-4-8-5-6(2)7(9)10-3/h6,8H,4-5H2,1-3H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.74495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.202 g/mol  logS: -0.17655  SlogP: 0.405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529695  Sterimol/B1: 2.71715  Sterimol/B2: 3.06811  Sterimol/B3: 3.14548
  Sterimol/B4: 3.87161  Sterimol/L: 13.2372 
 
 Surface and Volume Properties
  Accessible surface: 372.574  Positive charged surface: 297.392  Negative charged surface: 75.1818  Volume: 158
  Hydrophobic surface: 284.81  Hydrophilic surface: 87.764
 
 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


MMs02269577
NCID-ZINC01621723