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CHEMBRIDGE-ZINC04841334

 MMsINC code: MMs00798512
Type: Neutral
Formula: C18H27NO3
SMILES:   O1C(CN(CC1C)CCCOc1ccccc1OCC=C)C
InChI:   InChI=1/C18H27NO3/c1-4-11-20-17-8-5-6-9-18(17)21-12-7-10-19-13-15(2)22-16(3)14-19/h4-6,8-9,15-16H,1,7,10-14H2,2-3H3/t15-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.418 g/mol  logS: -3.02743  SlogP: 3.1295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390289  Sterimol/B1: 2.45083  Sterimol/B2: 4.64452  Sterimol/B3: 4.91552
  Sterimol/B4: 7.09934  Sterimol/L: 17.3093 
 
 Surface and Volume Properties
  Accessible surface: 636.901  Positive charged surface: 451.287  Negative charged surface: 185.614  Volume: 324.375
  Hydrophobic surface: 510.708  Hydrophilic surface: 126.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00798513
CHEMBRIDGE-ZINC04841334