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PUBCHEM-ZINC05850672

 MMsINC code: MMs03416553
Type: Neutral
Formula: C7H12N2O5
SMILES:   O1NC(CC1CC(N)C(O)=O)C(O)=O
InChI:   InChI=1/C7H12N2O5/c8-4(6(10)11)1-3-2-5(7(12)13)9-14-3/h3-5,9H,1-2,8H2,(H,10,11)(H,12,13)/t3-,4-,5+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.182 g/mol  logS: 0.33411  SlogP: -1.4649  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101465  Sterimol/B1: 2.34276  Sterimol/B2: 2.64799  Sterimol/B3: 4.25107
  Sterimol/B4: 4.28158  Sterimol/L: 12.7897 
 
 Surface and Volume Properties
  Accessible surface: 389.534  Positive charged surface: 249.603  Negative charged surface: 139.931  Volume: 172
  Hydrophobic surface: 119.229  Hydrophilic surface: 270.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03416554
PUBCHEM-ZINC05850672