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CHEMDIV-ZINC00257699

 MMsINC code: MMs00846872
Type: Neutral
Formula: C11H11NO3
SMILES:   O=C1N(CCC1)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C11H11NO3/c13-10-2-1-7-12(10)9-5-3-8(4-6-9)11(14)15/h3-6H,1-2,7H2,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.213 g/mol  logS: -1.68291  SlogP: 1.5116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223941  Sterimol/B1: 2.44663  Sterimol/B2: 2.55673  Sterimol/B3: 2.99209
  Sterimol/B4: 5.38992  Sterimol/L: 13.1906 
 
 Surface and Volume Properties
  Accessible surface: 393.881  Positive charged surface: 243.151  Negative charged surface: 150.73  Volume: 189.75
  Hydrophobic surface: 263.499  Hydrophilic surface: 130.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00846873
CHEMDIV-ZINC00257699