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ACROSORGANICS-ZINC00119714

 MMsINC code: MMs00004171
Type: Ionized
Formula: C11H8NO3-
SMILES:   Oc1c(c2c(nc1C)cccc2)C(=O)[O-]
InChI:   InChI=1/C11H9NO3/c1-6-10(13)9(11(14)15)7-4-2-3-5-8(7)12-6/h2-5,13H,1H3,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.5584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.189 g/mol  logS: -2.15471  SlogP: 0.61232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117568  Sterimol/B1: 2.37666  Sterimol/B2: 2.37889  Sterimol/B3: 2.66746
  Sterimol/B4: 6.89342  Sterimol/L: 10.7216 
 
 Surface and Volume Properties
  Accessible surface: 373.052  Positive charged surface: 191.373  Negative charged surface: 176.711  Volume: 181.375
  Hydrophobic surface: 254.599  Hydrophilic surface: 118.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00004170
ACROSORGANICS-ZINC00119714