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NCID-ZINC04886992

 MMsINC code: MMs02412392
Type: Neutral
Formula: C13H17NO6
SMILES:   O1C(CO)C(O)C(O)C(NC(=O)c2ccccc2)C1O
InChI:   InChI=1/C13H17NO6/c15-6-8-10(16)11(17)9(13(19)20-8)14-12(18)7-4-2-1-3-5-7/h1-5,8-11,13,15-17,19H,6H2,(H,14,18)/t8-,9+,10+,11-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.28 g/mol  logS: -0.89306  SlogP: -1.7837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161777  Sterimol/B1: 3.07245  Sterimol/B2: 3.91315  Sterimol/B3: 4.90035
  Sterimol/B4: 5.48218  Sterimol/L: 13.7037 
 
 Surface and Volume Properties
  Accessible surface: 491.006  Positive charged surface: 329.271  Negative charged surface: 161.736  Volume: 250.75
  Hydrophobic surface: 293.714  Hydrophilic surface: 197.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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: no related molecules available.