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ACROSORGANICS-ZINC03847413

 MMsINC code: MMs00015251
Type: Neutral
Formula: C9H11NO2
SMILES:   Oc1cc2CCNCc2cc1O
InChI:   InChI=1/C9H11NO2/c11-8-3-6-1-2-10-5-7(6)4-9(8)12/h3-4,10-12H,1-2,5H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -0.58535  SlogP: 1.00987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559407  Sterimol/B1: 2.56348  Sterimol/B2: 2.60292  Sterimol/B3: 2.79897
  Sterimol/B4: 5.32435  Sterimol/L: 10.2632 
 
 Surface and Volume Properties
  Accessible surface: 350.574  Positive charged surface: 259.281  Negative charged surface: 91.293  Volume: 159
  Hydrophobic surface: 211.561  Hydrophilic surface: 139.013
 
 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


MMs00015252
ACROSORGANICS-ZINC03847413