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CHEMBRIDGE-ZINC04978539

 MMsINC code: MMs00817232
Type: Neutral
Formula: C18H27NO
SMILES:   O(CCN(CC=C)CC=C)c1ccc(cc1)C(CC)C
InChI:   InChI=1/C18H27NO/c1-5-12-19(13-6-2)14-15-20-18-10-8-17(9-11-18)16(4)7-3/h5-6,8-11,16H,1-2,7,12-15H2,3-4H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.42 g/mol  logS: -4.34519  SlogP: 4.2529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735208  Sterimol/B1: 2.27289  Sterimol/B2: 3.97736  Sterimol/B3: 4.99998
  Sterimol/B4: 5.28146  Sterimol/L: 17.1115 
 
 Surface and Volume Properties
  Accessible surface: 587.598  Positive charged surface: 402.269  Negative charged surface: 185.329  Volume: 312
  Hydrophobic surface: 447.993  Hydrophilic surface: 139.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00817233
CHEMBRIDGE-ZINC04978539