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NCID-ZINC01566234

 MMsINC code: MMs02227604
Type: Neutral
Formula: C19H14O6
SMILES:   O1c2c(-c3c(cc(O)cc3)C1(C)C)cc1c(OC(=CC1=O)C(O)=O)c2
InChI:   InChI=1/C19H14O6/c1-19(2)13-5-9(20)3-4-10(13)11-6-12-14(21)7-17(18(22)23)24-15(12)8-16(11)25-19/h3-8,20H,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.315 g/mol  logS: -5.66806  SlogP: 3.5418  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0352005  Sterimol/B1: 2.0095  Sterimol/B2: 3.07096  Sterimol/B3: 4.63128
  Sterimol/B4: 6.96906  Sterimol/L: 16.2515 
 
 Surface and Volume Properties
  Accessible surface: 540.53  Positive charged surface: 297.769  Negative charged surface: 236.098  Volume: 295.375
  Hydrophobic surface: 304.199  Hydrophilic surface: 236.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02227605
NCID-ZINC01566234