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NCID-ZINC04946198

 MMsINC code: MMs02417872
Type: Neutral
Formula: C14H15NO7
SMILES:   O1C(C(O)=O)C(O)C(O)C(O)C1OC(C#N)c1ccccc1
InChI:   InChI=1/C14H15NO7/c15-6-8(7-4-2-1-3-5-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h1-5,8-12,14,16-18H,(H,19,20)/t8-,9+,10-,11+,12+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.274 g/mol  logS: -1.43888  SlogP: -0.744416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137486  Sterimol/B1: 2.51812  Sterimol/B2: 4.86678  Sterimol/B3: 4.89129
  Sterimol/B4: 6.30682  Sterimol/L: 13.4451 
 
 Surface and Volume Properties
  Accessible surface: 527.034  Positive charged surface: 303.032  Negative charged surface: 224.002  Volume: 265.5
  Hydrophobic surface: 257.107  Hydrophilic surface: 269.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs02417873
NCID-ZINC04946198