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NCID-ZINC01647593

 MMsINC code: MMs02288043
Type: Neutral
Formula: C11H17NO2
SMILES:   OCCC(CCO)c1ncc(cc1)C
InChI:   InChI=1/C11H17NO2/c1-9-2-3-11(12-8-9)10(4-6-13)5-7-14/h2-3,8,10,13-14H,4-7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.262 g/mol  logS: -0.34818  SlogP: 1.23842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114841  Sterimol/B1: 3.32149  Sterimol/B2: 3.53679  Sterimol/B3: 3.66504
  Sterimol/B4: 6.23834  Sterimol/L: 12.7195 
 
 Surface and Volume Properties
  Accessible surface: 426.307  Positive charged surface: 316.193  Negative charged surface: 110.114  Volume: 203.125
  Hydrophobic surface: 310.491  Hydrophilic surface: 115.816
 
 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.