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IBS-ZINC03064800

 MMsINC code: MMs01870392
Type: Neutral
Formula: C18H24O2
SMILES:   OC(=O)\C=C\c1ccc(cc1)C1CCC(CC1)CCC
InChI:   InChI=1/C18H24O2/c1-2-3-14-4-9-16(10-5-14)17-11-6-15(7-12-17)8-13-18(19)20/h6-8,11-14,16H,2-5,9-10H2,1H3,(H,19,20)/b13-8+/t14-,16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.388 g/mol  logS: -6.35374  SlogP: 4.8583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456709  Sterimol/B1: 3.07676  Sterimol/B2: 3.13877  Sterimol/B3: 4.30749
  Sterimol/B4: 5.21217  Sterimol/L: 18.8981 
 
 Surface and Volume Properties
  Accessible surface: 556.902  Positive charged surface: 368.176  Negative charged surface: 188.726  Volume: 292.875
  Hydrophobic surface: 430.559  Hydrophilic surface: 126.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01870393
IBS-ZINC03064800