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CHEMBRIDGE-ZINC04870263

 MMsINC code: MMs00807598
Type: Neutral
Formula: C16H23NO
SMILES:   O(CCNCC=C)c1c(cc(cc1C)C)CC=C
InChI:   InChI=1/C16H23NO/c1-5-7-15-12-13(3)11-14(4)16(15)18-10-9-17-8-6-2/h5-6,11-12,17H,1-2,7-10H2,3-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.366 g/mol  logS: -3.49098  SlogP: 3.18631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794101  Sterimol/B1: 3.49345  Sterimol/B2: 3.54496  Sterimol/B3: 3.7276
  Sterimol/B4: 6.86496  Sterimol/L: 15.7145 
 
 Surface and Volume Properties
  Accessible surface: 534.097  Positive charged surface: 357.928  Negative charged surface: 176.169  Volume: 281.875
  Hydrophobic surface: 420.487  Hydrophilic surface: 113.61
 
 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


MMs00807599
CHEMBRIDGE-ZINC04870263