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CHEMBLOCK-ZINC01235131

 MMsINC code: MMs00517873
Type: Neutral
Formula: C7H9NO3
SMILES:   O=C1N(CC(=O)C)C(=O)CC1
InChI:   InChI=1/C7H9NO3/c1-5(9)4-8-6(10)2-3-7(8)11/h2-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.4333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.153 g/mol  logS: -0.29582  SlogP: -0.2756  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11195  Sterimol/B1: 2.97571  Sterimol/B2: 3.17905  Sterimol/B3: 3.99596
  Sterimol/B4: 3.99842  Sterimol/L: 10.0581 
 
 Surface and Volume Properties
  Accessible surface: 332.815  Positive charged surface: 199.947  Negative charged surface: 132.867  Volume: 141.5
  Hydrophobic surface: 213.177  Hydrophilic surface: 119.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.