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ACDBLOCKS-ZINC02582713

 MMsINC code: MMs00001148
Type: Ionized
Formula: C10H8NO2-
SMILES:   O=C([O-])c1[nH]c2c(c1)c(ccc2)C
InChI:   InChI=1/C10H9NO2/c1-6-3-2-4-8-7(6)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.179 g/mol  logS: -2.53147  SlogP: 0.83982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140511  Sterimol/B1: 2.24043  Sterimol/B2: 2.37489  Sterimol/B3: 2.37814
  Sterimol/B4: 6.61011  Sterimol/L: 11.1053 
 
 Surface and Volume Properties
  Accessible surface: 355.948  Positive charged surface: 169.764  Negative charged surface: 181.173  Volume: 164.25
  Hydrophobic surface: 237.873  Hydrophilic surface: 118.075
 
 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:


MMs00001147
ACDBLOCKS-ZINC02582713