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CHEMBRIDGE-ZINC03001024

 MMsINC code: MMs00749720
Type: Neutral
Formula: C15H23NO
SMILES:   O(CCNC(C)C)c1ccc(cc1CC=C)C
InChI:   InChI=1/C15H23NO/c1-5-6-14-11-13(4)7-8-15(14)17-10-9-16-12(2)3/h5,7-8,11-12,16H,1,6,9-10H2,2-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.355 g/mol  logS: -3.4887  SlogP: 3.10029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802546  Sterimol/B1: 3.14352  Sterimol/B2: 3.25165  Sterimol/B3: 3.89092
  Sterimol/B4: 7.11711  Sterimol/L: 15.0008 
 
 Surface and Volume Properties
  Accessible surface: 523.058  Positive charged surface: 359.897  Negative charged surface: 163.161  Volume: 265.375
  Hydrophobic surface: 427.768  Hydrophilic surface: 95.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00749721
CHEMBRIDGE-ZINC03001024