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ACROSORGANICS-ZINC00066124

 MMsINC code: MMs00003684
Type: Neutral
Formula: C10H11NO3
SMILES:   Oc1cc2CC(NCc2cc1)C(O)=O
InChI:   InChI=1/C10H11NO3/c12-8-2-1-6-5-11-9(10(13)14)4-7(6)3-8/h1-3,9,11-12H,4-5H2,(H,13,14)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.202 g/mol  logS: -0.94314  SlogP: 0.75747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610084  Sterimol/B1: 2.76082  Sterimol/B2: 2.85536  Sterimol/B3: 3.83652
  Sterimol/B4: 4.33198  Sterimol/L: 11.7868 
 
 Surface and Volume Properties
  Accessible surface: 379.216  Positive charged surface: 241.205  Negative charged surface: 138.011  Volume: 177
  Hydrophobic surface: 200.311  Hydrophilic surface: 178.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: no related molecules available.