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CHEMBLOCK-ZINC01732837

 MMsINC code: MMs00528676
Type: Neutral
Formula: C10H15NO4
SMILES:   O=C1N(CCCCCC(O)=O)C(=O)CC1
InChI:   InChI=1/C10H15NO4/c12-8-5-6-9(13)11(8)7-3-1-2-4-10(14)15/h1-7H2,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-14.0845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.233 g/mol  logS: -0.44018  SlogP: 0.7804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072004  Sterimol/B1: 3.00669  Sterimol/B2: 3.22334  Sterimol/B3: 3.77391
  Sterimol/B4: 4.77112  Sterimol/L: 14.8857 
 
 Surface and Volume Properties
  Accessible surface: 437.308  Positive charged surface: 289.982  Negative charged surface: 147.326  Volume: 201
  Hydrophobic surface: 258.137  Hydrophilic surface: 179.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00528677
CHEMBLOCK-ZINC01732837