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PUBCHEM-ZINC05471987

 MMsINC code: MMs03279321
Type: Neutral
Formula: C6H11NO3
SMILES:   OC(=O)CCC(=O)NCC
InChI:   InChI=1/C6H11NO3/c1-2-7-5(8)3-4-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.1171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.158 g/mol  logS: 0.15  SlogP: -0.0127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336991  Sterimol/B1: 2.37498  Sterimol/B2: 2.3753  Sterimol/B3: 2.84889
  Sterimol/B4: 3.73733  Sterimol/L: 13.0724 
 
 Surface and Volume Properties
  Accessible surface: 346.554  Positive charged surface: 242.257  Negative charged surface: 104.297  Volume: 140.125
  Hydrophobic surface: 176.686  Hydrophilic surface: 169.868
 
 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


MMs03279322
PUBCHEM-ZINC05471987