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NCID-ZINC00394688

 MMsINC code: MMs02215287
Type: Ionized
Formula: C11H10NO2-
SMILES:   O=C([O-])c1[nH]c2c(cc(cc2)CC)c1
InChI:   InChI=1/C11H11NO2/c1-2-7-3-4-9-8(5-7)6-10(12-9)11(13)14/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)=17.3352 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: 0.0425473  Sterimol/B1: 2.1226  Sterimol/B2: 3.25414  Sterimol/B3: 3.45315
  Sterimol/B4: 4.92291  Sterimol/L: 13.1656 
 
 Surface and Volume Properties
  Accessible surface: 389.13  Positive charged surface: 203.933  Negative charged surface: 179.172  Volume: 182
  Hydrophobic surface: 247.502  Hydrophilic surface: 141.628
 
 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:


MMs02215286
NCID-ZINC00394688