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OTAVA-ZINC05237285

 MMsINC code: MMs02590780
Type: Neutral
Formula: C19H16O5
SMILES:   O1c2c(cc(OC(C(O)=O)C)cc2)C(=O)C=C1c1ccc(cc1)C
InChI:   InChI=1/C19H16O5/c1-11-3-5-13(6-4-11)18-10-16(20)15-9-14(7-8-17(15)24-18)23-12(2)19(21)22/h3-10,12H,1-2H3,(H,21,22)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.332 g/mol  logS: -5.39584  SlogP: 3.46312  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0173322  Sterimol/B1: 2.80278  Sterimol/B2: 3.41497  Sterimol/B3: 4.30708
  Sterimol/B4: 4.6405  Sterimol/L: 18.9097 
 
 Surface and Volume Properties
  Accessible surface: 573.069  Positive charged surface: 313.208  Negative charged surface: 259.861  Volume: 301.875
  Hydrophobic surface: 411.694  Hydrophilic surface: 161.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02590781
OTAVA-ZINC05237285