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APOLLO-ZINC04293788

 MMsINC code: MMs00058866
Type: Neutral
Formula: C15H10O4
SMILES:   O=C1C2C(C=CC(=C2)C(O)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C15H10O4/c16-13-9-3-1-2-4-10(9)14(17)12-7-8(15(18)19)5-6-11(12)13/h1-7,11-12H,(H,18,19)/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.241 g/mol  logS: -2.82241  SlogP: 1.8788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250418  Sterimol/B1: 3.04309  Sterimol/B2: 3.3015  Sterimol/B3: 5.03442
  Sterimol/B4: 5.3494  Sterimol/L: 12.3368 
 
 Surface and Volume Properties
  Accessible surface: 435.915  Positive charged surface: 233.067  Negative charged surface: 202.848  Volume: 224.5
  Hydrophobic surface: 254.899  Hydrophilic surface: 181.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00058867
APOLLO-ZINC04293788