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PUBCHEM-ZINC06791224

 MMsINC code: MMs03859935
Type: Neutral
Formula: C10H17NO5
SMILES:   OC(=O)C(NC(=O)CCC(O)=O)C(CC)C
InChI:   InChI=1/C10H17NO5/c1-3-6(2)9(10(15)16)11-7(12)4-5-8(13)14/h6,9H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)/t6-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.248 g/mol  logS: -0.7646  SlogP: 0.4667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959588  Sterimol/B1: 2.50307  Sterimol/B2: 2.77563  Sterimol/B3: 3.80599
  Sterimol/B4: 7.43697  Sterimol/L: 14.0754 
 
 Surface and Volume Properties
  Accessible surface: 458.01  Positive charged surface: 292.048  Negative charged surface: 165.963  Volume: 216
  Hydrophobic surface: 207.184  Hydrophilic surface: 250.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03859936
PUBCHEM-ZINC06791224