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ENAMINE-ZINC03864775

 MMsINC code: MMs01526544
Type: Neutral
Formula: C10H10N2O5
SMILES:   OC(=O)CCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H10N2O5/c13-9(5-6-10(14)15)11-7-1-3-8(4-2-7)12(16)17/h1-4H,5-6H2,(H,11,13)(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.199 g/mol  logS: -2.13688  SlogP: 1.3981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179675  Sterimol/B1: 2.35721  Sterimol/B2: 2.93802  Sterimol/B3: 3.23893
  Sterimol/B4: 4.77566  Sterimol/L: 16.0526 
 
 Surface and Volume Properties
  Accessible surface: 439.878  Positive charged surface: 224.388  Negative charged surface: 215.49  Volume: 201
  Hydrophobic surface: 216.215  Hydrophilic surface: 223.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01526545
ENAMINE-ZINC03864775