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SIAL-ZINC04829413

 MMsINC code: MMs03926305
Type: Neutral
Formula: C7H15NO2
SMILES:   OC(=O)C(N(C)C)C(C)C
InChI:   InChI=1/C7H15NO2/c1-5(2)6(7(9)10)8(3)4/h5-6H,1-4H3,(H,9,10)/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.202 g/mol  logS: -0.21502  SlogP: 0.6572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273341  Sterimol/B1: 2.16331  Sterimol/B2: 3.08896  Sterimol/B3: 3.50845
  Sterimol/B4: 6.52317  Sterimol/L: 9.47551 
 
 Surface and Volume Properties
  Accessible surface: 330.457  Positive charged surface: 262.189  Negative charged surface: 68.2683  Volume: 153.75
  Hydrophobic surface: 224.664  Hydrophilic surface: 105.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.