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CHEMBLOCK-ZINC04751911

 MMsINC code: MMs00577016
Type: Neutral
Formula: C10H13NO2
SMILES:   O1c2c(OCC1CCN)cccc2
InChI:   InChI=1/C10H13NO2/c11-6-5-8-7-12-9-3-1-2-4-10(9)13-8/h1-4,8H,5-7,11H2/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -1.52761  SlogP: 1.1752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392987  Sterimol/B1: 2.74142  Sterimol/B2: 2.99479  Sterimol/B3: 3.75581
  Sterimol/B4: 4.45883  Sterimol/L: 12.9362 
 
 Surface and Volume Properties
  Accessible surface: 394.031  Positive charged surface: 283.261  Negative charged surface: 110.771  Volume: 179.125
  Hydrophobic surface: 312.198  Hydrophilic surface: 81.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00577017
CHEMBLOCK-ZINC04751911