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PUBCHEM-ZINC06757672

 MMsINC code: MMs03853261
Type: Neutral
Formula: C6H11NO3
SMILES:   OC(=O)C(=O)N(CC)CC
InChI:   InChI=1/C6H11NO3/c1-3-7(4-2)5(8)6(9)10/h3-4H2,1-2H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.158 g/mol  logS: -0.30738  SlogP: -0.0606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16141  Sterimol/B1: 2.44869  Sterimol/B2: 3.30049  Sterimol/B3: 3.41798
  Sterimol/B4: 4.99623  Sterimol/L: 10.1502 
 
 Surface and Volume Properties
  Accessible surface: 324.138  Positive charged surface: 219.364  Negative charged surface: 104.774  Volume: 139.375
  Hydrophobic surface: 162.208  Hydrophilic surface: 161.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03853262
PUBCHEM-ZINC06757672