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PUBCHEM-ZINC03870102

 MMsINC code: MMs03079238
Type: Neutral
Formula: C9H15NO6
SMILES:   OC(=O)C(NC(=O)CCC(O)=O)CCCO
InChI:   InChI=1/C9H15NO6/c11-5-1-2-6(9(15)16)10-7(12)3-4-8(13)14/h6,11H,1-5H2,(H,10,12)(H,13,14)(H,15,16)/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.6508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.22 g/mol  logS: 0.28037  SlogP: -0.8069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563416  Sterimol/B1: 2.65703  Sterimol/B2: 3.28332  Sterimol/B3: 3.7547
  Sterimol/B4: 6.58404  Sterimol/L: 14.1578 
 
 Surface and Volume Properties
  Accessible surface: 459.41  Positive charged surface: 309.895  Negative charged surface: 149.514  Volume: 206.625
  Hydrophobic surface: 185.708  Hydrophilic surface: 273.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03079239
PUBCHEM-ZINC03870102