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NIH-ZINC00186756

 MMsINC code: MMs02520320
Type: Ionized
Formula: C12H9O5-
SMILES:   o1c2c(ccc3OCCOc23)c(C)c1C(=O)[O-]
InChI:   InChI=1/C12H10O5/c1-6-7-2-3-8-11(16-5-4-15-8)10(7)17-9(6)12(13)14/h2-3H,4-5H2,1H3,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.199 g/mol  logS: -3.62305  SlogP: 0.87592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274125  Sterimol/B1: 2.91585  Sterimol/B2: 2.96593  Sterimol/B3: 3.55823
  Sterimol/B4: 6.21062  Sterimol/L: 12.7204 
 
 Surface and Volume Properties
  Accessible surface: 413.213  Positive charged surface: 242.058  Negative charged surface: 165.907  Volume: 200
  Hydrophobic surface: 292.891  Hydrophilic surface: 120.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02520319
NIH-ZINC00186756