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ACROSORGANICS-ZINC00170350

 MMsINC code: MMs00006457
Type: Neutral
Formula: C7H15NO2
SMILES:   OC(=O)CC(N)CC(C)C
InChI:   InChI=1/C7H15NO2/c1-5(2)3-6(8)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.98066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.202 g/mol  logS: -0.71908  SlogP: 0.8345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152357  Sterimol/B1: 2.48992  Sterimol/B2: 2.94884  Sterimol/B3: 3.76507
  Sterimol/B4: 4.26247  Sterimol/L: 11.841 
 
 Surface and Volume Properties
  Accessible surface: 351.149  Positive charged surface: 248.764  Negative charged surface: 102.385  Volume: 154.375
  Hydrophobic surface: 173.65  Hydrophilic surface: 177.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.