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CHEMDIV-ZINC00170224

 MMsINC code: MMs00835287
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0969 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: 0.113151  Sterimol/B1: 2.30266  Sterimol/B2: 3.7815  Sterimol/B3: 4.0329
  Sterimol/B4: 4.97021  Sterimol/L: 12.3828 
 
 Surface and Volume Properties
  Accessible surface: 396.536  Positive charged surface: 239.013  Negative charged surface: 157.523  Volume: 190.875
  Hydrophobic surface: 261.663  Hydrophilic surface: 134.873
 
 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


MMs00835288
CHEMDIV-ZINC00170224