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CHEMBRIDGE-ZINC02930815

 MMsINC code: MMs00741896
Type: Neutral
Formula: C14H17NO2
SMILES:   O(CCNCCO)c1c2c(ccc1)cccc2
InChI:   InChI=1/C14H17NO2/c16-10-8-15-9-11-17-14-7-3-5-12-4-1-2-6-13(12)14/h1-7,15-16H,8-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.295 g/mol  logS: -2.87754  SlogP: 1.8005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658072  Sterimol/B1: 2.75459  Sterimol/B2: 3.32475  Sterimol/B3: 4.00516
  Sterimol/B4: 7.07885  Sterimol/L: 14.1338 
 
 Surface and Volume Properties
  Accessible surface: 490.505  Positive charged surface: 333.232  Negative charged surface: 146.202  Volume: 239.875
  Hydrophobic surface: 428.006  Hydrophilic surface: 62.499
 
 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


MMs00741897
CHEMBRIDGE-ZINC02930815