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CHEMDIV-ZINC00170226

 MMsINC code: MMs00835289
Type: Neutral
Formula: C11H11NO3
SMILES:   O=C1N(Cc2c1cccc2)C(C(O)=O)C
InChI:   InChI=1/C11H11NO3/c1-7(11(14)15)12-6-8-4-2-3-5-9(8)10(12)13/h2-5,7H,6H2,1H3,(H,14,15)/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.213 g/mol  logS: -1.87047  SlogP: 1.3819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113241  Sterimol/B1: 2.30463  Sterimol/B2: 3.78742  Sterimol/B3: 4.02938
  Sterimol/B4: 4.97383  Sterimol/L: 12.3836 
 
 Surface and Volume Properties
  Accessible surface: 398.705  Positive charged surface: 241.089  Negative charged surface: 157.616  Volume: 190.75
  Hydrophobic surface: 260.77  Hydrophilic surface: 137.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00835290
CHEMDIV-ZINC00170226