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VITASM-ZINC04681692

 MMsINC code: MMs03956394
Type: Neutral
Formula: C8H15NO3
SMILES:   OC(=O)CCCC(=O)NCCC
InChI:   InChI=1/C8H15NO3/c1-2-6-9-7(10)4-3-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.212 g/mol  logS: -0.25354  SlogP: 0.7675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259398  Sterimol/B1: 2.3751  Sterimol/B2: 2.37608  Sterimol/B3: 3.00347
  Sterimol/B4: 3.05408  Sterimol/L: 15.5173 
 
 Surface and Volume Properties
  Accessible surface: 407.984  Positive charged surface: 297.633  Negative charged surface: 110.351  Volume: 176.625
  Hydrophobic surface: 236.362  Hydrophilic surface: 171.622
 
 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


MMs03956395
VITASM-ZINC04681692