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SPECS-ZINC04114323

 MMsINC code: MMs03937236
Type: Neutral
Formula: C10H11NO5
SMILES:   o1ncc2CC(C(O)=O)C(Cc12)(C(O)=O)C
InChI:   InChI=1/C10H11NO5/c1-10(9(14)15)3-7-5(4-11-16-7)2-6(10)8(12)13/h4,6H,2-3H2,1H3,(H,12,13)(H,14,15)/t6-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.2 g/mol  logS: -0.10946  SlogP: 0.56484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209868  Sterimol/B1: 1.969  Sterimol/B2: 3.4348  Sterimol/B3: 4.66413
  Sterimol/B4: 5.48745  Sterimol/L: 10.5101 
 
 Surface and Volume Properties
  Accessible surface: 372.682  Positive charged surface: 234.983  Negative charged surface: 137.699  Volume: 186.125
  Hydrophobic surface: 184.014  Hydrophilic surface: 188.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03937237
SPECS-ZINC04114323