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ACROSORGANICS-ZINC00057162

 MMsINC code: MMs00003445
Type: Neutral
Formula: C11H11NO3
SMILES:   O(C)c1cc2c([nH]cc2CC(O)=O)cc1
InChI:   InChI=1/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.213 g/mol  logS: -1.75603  SlogP: 1.80357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055904  Sterimol/B1: 2.73898  Sterimol/B2: 2.90195  Sterimol/B3: 3.3421
  Sterimol/B4: 6.08327  Sterimol/L: 12.0278 
 
 Surface and Volume Properties
  Accessible surface: 409.281  Positive charged surface: 270.847  Negative charged surface: 134.361  Volume: 192.375
  Hydrophobic surface: 260.044  Hydrophilic surface: 149.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00003446
ACROSORGANICS-ZINC00057162