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PUBCHEM-ZINC06066923

 MMsINC code: MMs03519829
Type: Neutral
Formula: C14H17NO5
SMILES:   O1C(C)C(O)C(O)C(O)C1Oc1ccc(cc1)CC#N
InChI:   InChI=1/C14H17NO5/c1-8-11(16)12(17)13(18)14(19-8)20-10-4-2-9(3-5-10)6-7-15/h2-5,8,11-14,16-18H,6H2,1H3/t8-,11-,12+,13+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.292 g/mol  logS: -1.73946  SlogP: -0.041046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126694  Sterimol/B1: 2.04808  Sterimol/B2: 3.40613  Sterimol/B3: 4.19695
  Sterimol/B4: 6.78111  Sterimol/L: 14.7608 
 
 Surface and Volume Properties
  Accessible surface: 508.611  Positive charged surface: 326.106  Negative charged surface: 182.504  Volume: 257.75
  Hydrophobic surface: 272.391  Hydrophilic surface: 236.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.