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AURORAFEINCHEMIE-ZINC04090892

 MMsINC code: MMs00468649
Type: Neutral
Formula: C18H17NO5
SMILES:   O(C)c1cc(ccc1O)\C=C\C(=O)NC(C(O)=O)c1ccccc1
InChI:   InChI=1/C18H17NO5/c1-24-15-11-12(7-9-14(15)20)8-10-16(21)19-17(18(22)23)13-5-3-2-4-6-13/h2-11,17,20H,1H3,(H,19,21)(H,22,23)/b10-8+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.336 g/mol  logS: -3.489  SlogP: 2.4516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414957  Sterimol/B1: 2.52922  Sterimol/B2: 2.91363  Sterimol/B3: 4.82028
  Sterimol/B4: 6.51542  Sterimol/L: 17.7875 
 
 Surface and Volume Properties
  Accessible surface: 596.885  Positive charged surface: 348.306  Negative charged surface: 248.579  Volume: 305.125
  Hydrophobic surface: 419.652  Hydrophilic surface: 177.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00468650
AURORAFEINCHEMIE-ZINC04090892