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CHEMBLOCK-ZINC02522311

 MMsINC code: MMs00532763
Type: Neutral
Formula: C8H11NO4
SMILES:   O(C(=O)C(CCC#N)C(OC)=O)C
InChI:   InChI=1/C8H11NO4/c1-12-7(10)6(4-3-5-9)8(11)13-2/h6H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.3903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.179 g/mol  logS: -0.62442  SlogP: 0.252384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858078  Sterimol/B1: 2.04386  Sterimol/B2: 2.65182  Sterimol/B3: 3.1067
  Sterimol/B4: 7.32166  Sterimol/L: 12.5452 
 
 Surface and Volume Properties
  Accessible surface: 397.009  Positive charged surface: 300.453  Negative charged surface: 96.5556  Volume: 173
  Hydrophobic surface: 255.93  Hydrophilic surface: 141.079
 
 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.