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ASINEX-ZINC04454478

 MMsINC code: MMs00338374
Type: Neutral
Formula: C10H15NO2
SMILES:   Oc1ccccc1C(NCCO)C
InChI:   InChI=1/C10H15NO2/c1-8(11-6-7-12)9-4-2-3-5-10(9)13/h2-5,8,11-13H,6-7H2,1H3/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.235 g/mol  logS: -0.8881  SlogP: 1.1306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139666  Sterimol/B1: 2.20789  Sterimol/B2: 2.38334  Sterimol/B3: 4.6173
  Sterimol/B4: 6.0575  Sterimol/L: 12.0542 
 
 Surface and Volume Properties
  Accessible surface: 404.235  Positive charged surface: 283.086  Negative charged surface: 121.149  Volume: 188.25
  Hydrophobic surface: 283.232  Hydrophilic surface: 121.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00338375
ASINEX-ZINC04454478