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PUBCHEM-ZINC05892267

 MMsINC code: MMs03432262
Type: Neutral
Formula: C18H10O5
SMILES:   Oc1c2c(ccc1)C(=O)C=1C(C2=O)C(=O)C=2C=1C(=O)C=C(C=2)C
InChI:   InChI=1/C18H10O5/c1-7-5-9-12(11(20)6-7)14-15(17(9)22)18(23)13-8(16(14)21)3-2-4-10(13)19/h2-6,15,19H,1H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.273 g/mol  logS: -4.37508  SlogP: 1.7221  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0437454  Sterimol/B1: 2.20161  Sterimol/B2: 4.28601  Sterimol/B3: 4.60231
  Sterimol/B4: 4.73428  Sterimol/L: 14.8847 
 
 Surface and Volume Properties
  Accessible surface: 480.023  Positive charged surface: 255.801  Negative charged surface: 224.222  Volume: 265.375
  Hydrophobic surface: 306.112  Hydrophilic surface: 173.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03432263
PUBCHEM-ZINC05892267