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NANOSIN-ZINC04746968

 MMsINC code: MMs02211101
Type: Neutral
Formula: C14H8O4
SMILES:   O1c2c(-c3c(cccc3C(O)=O)C1=O)cccc2
InChI:   InChI=1/C14H8O4/c15-13(16)9-5-3-6-10-12(9)8-4-1-2-7-11(8)18-14(10)17/h1-7H,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.214 g/mol  logS: -4.66096  SlogP: 2.5844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220909  Sterimol/B1: 2.34709  Sterimol/B2: 3.11508  Sterimol/B3: 4.32604
  Sterimol/B4: 6.44461  Sterimol/L: 12.138 
 
 Surface and Volume Properties
  Accessible surface: 411.698  Positive charged surface: 196.624  Negative charged surface: 204.336  Volume: 207.375
  Hydrophobic surface: 271.187  Hydrophilic surface: 140.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02211102
NANOSIN-ZINC04746968