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PUBCHEM-ZINC05909791

 MMsINC code: MMs03440606
Type: Neutral
Formula: C8H15NO3
SMILES:   OC(=O)CCCC(=O)NC(C)C
InChI:   InChI=1/C8H15NO3/c1-6(2)9-7(10)4-3-5-8(11)12/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.48429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.212 g/mol  logS: -0.37898  SlogP: 0.7659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518636  Sterimol/B1: 2.28635  Sterimol/B2: 2.41599  Sterimol/B3: 3.49827
  Sterimol/B4: 4.39448  Sterimol/L: 14.1816 
 
 Surface and Volume Properties
  Accessible surface: 402.409  Positive charged surface: 282.872  Negative charged surface: 119.537  Volume: 174.875
  Hydrophobic surface: 220.739  Hydrophilic surface: 181.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03440607
PUBCHEM-ZINC05909791