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ACROSORGANICS-ZINC00394831

 MMsINC code: MMs00007438
Type: Neutral
Formula: C12H14NO3+
SMILES:   o1c2c([n+](CCC(O)=O)c1C)cc(cc2)C
InChI:   InChI=1/C12H13NO3/c1-8-3-4-11-10(7-8)13(9(2)16-11)6-5-12(14)15/h3-4,7H,5-6H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.248 g/mol  logS: -2.22848  SlogP: 2.07824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640375  Sterimol/B1: 2.61832  Sterimol/B2: 2.64958  Sterimol/B3: 3.04316
  Sterimol/B4: 7.09514  Sterimol/L: 12.0938 
 
 Surface and Volume Properties
  Accessible surface: 435.293  Positive charged surface: 270.814  Negative charged surface: 164.479  Volume: 212.375
  Hydrophobic surface: 304.498  Hydrophilic surface: 130.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs00007439
ACROSORGANICS-ZINC00394831