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ACDBLOCKS-ZINC03748674

 MMsINC code: MMs00001778
Type: Ionized
Formula: C11H10NO2-
SMILES:   O=C([O-])c1[nH]c2cc(ccc2c1)CC
InChI:   InChI=1/C11H11NO2/c1-2-7-3-4-8-6-10(11(13)14)12-9(8)5-7/h3-6,12H,2H2,1H3,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.3837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.206 g/mol  logS: -3.04669  SlogP: 1.09377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428242  Sterimol/B1: 2.11249  Sterimol/B2: 3.17851  Sterimol/B3: 3.4427
  Sterimol/B4: 5.02921  Sterimol/L: 13.2709 
 
 Surface and Volume Properties
  Accessible surface: 388.1  Positive charged surface: 203.701  Negative charged surface: 178.954  Volume: 180.5
  Hydrophobic surface: 247.521  Hydrophilic surface: 140.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs00001777
ACDBLOCKS-ZINC03748674