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CHEMBRIDGE-ZINC02493676

 MMsINC code: MMs00710988
Type: Neutral
Formula: C14H19NO
SMILES:   OC(C#CCN(CC)CC)c1ccccc1
InChI:   InChI=1/C14H19NO/c1-3-15(4-2)12-8-11-14(16)13-9-6-5-7-10-13/h5-7,9-10,14,16H,3-4,12H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.312 g/mol  logS: -2.63645  SlogP: 2.16071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123025  Sterimol/B1: 2.95969  Sterimol/B2: 2.97543  Sterimol/B3: 4.32363
  Sterimol/B4: 5.58766  Sterimol/L: 13.0837 
 
 Surface and Volume Properties
  Accessible surface: 488.74  Positive charged surface: 310.944  Negative charged surface: 177.795  Volume: 244
  Hydrophobic surface: 372.342  Hydrophilic surface: 116.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00710989
CHEMBRIDGE-ZINC02493676