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AURORAFEINCHEMIE-ZINC04029831

 MMsINC code: MMs00463649
Type: Neutral
Formula: C9H14N2O5
SMILES:   OC(=O)C(NC(=O)C1NCCC1)CC(O)=O
InChI:   InChI=1/C9H14N2O5/c12-7(13)4-6(9(15)16)11-8(14)5-2-1-3-10-5/h5-6,10H,1-4H2,(H,11,14)(H,12,13)(H,15,16)/t5-,6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.22 g/mol  logS: 0.04397  SlogP: -1.2175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878293  Sterimol/B1: 3.10495  Sterimol/B2: 3.77807  Sterimol/B3: 4.29409
  Sterimol/B4: 5.29476  Sterimol/L: 12.1519 
 
 Surface and Volume Properties
  Accessible surface: 432.22  Positive charged surface: 299.654  Negative charged surface: 132.566  Volume: 202.5
  Hydrophobic surface: 197.464  Hydrophilic surface: 234.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00463650
AURORAFEINCHEMIE-ZINC04029831