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NCID-ZINC01719840

 MMsINC code: MMs02344898
Type: Neutral
Formula: C8H11NO4
SMILES:   O=C1N(CC(OCC)=O)C(=O)CC1
InChI:   InChI=1/C8H11NO4/c1-2-13-8(12)5-9-6(10)3-4-7(9)11/h2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.76647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.179 g/mol  logS: -0.69249  SlogP: -0.3015  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0830346  Sterimol/B1: 2.907  Sterimol/B2: 3.30409  Sterimol/B3: 3.99429
  Sterimol/B4: 3.99932  Sterimol/L: 12.5787 
 
 Surface and Volume Properties
  Accessible surface: 384.46  Positive charged surface: 253.344  Negative charged surface: 131.116  Volume: 167.875
  Hydrophobic surface: 237.772  Hydrophilic surface: 146.688
 
 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.