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PUBCHEM-ZINC05163008

 MMsINC code: MMs03218548
Type: Neutral
Formula: C10H15NO2
SMILES:   OCCC(CCO)c1ccncc1
InChI:   InChI=1/C10H15NO2/c12-7-3-10(4-8-13)9-1-5-11-6-2-9/h1-2,5-6,10,12-13H,3-4,7-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.235 g/mol  logS: -0.03479  SlogP: 0.93  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237827  Sterimol/B1: 2.48543  Sterimol/B2: 3.00953  Sterimol/B3: 4.96312
  Sterimol/B4: 6.20536  Sterimol/L: 11.3958 
 
 Surface and Volume Properties
  Accessible surface: 394.226  Positive charged surface: 312.97  Negative charged surface: 81.2555  Volume: 186.25
  Hydrophobic surface: 271.104  Hydrophilic surface: 123.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.