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NCID-ZINC04974465

 MMsINC code: MMs02422483
Type: Neutral
Formula: C18H26O2
SMILES:   [O+]1(C=CC2=C(CCC3C4CCC(O)C4(CCC23)C)[CH-]1)C
InChI:   InChI=1/C18H26O2/c1-18-9-7-14-13-8-10-20(2)11-12(13)3-4-15(14)16(18)5-6-17(18)19/h8,10-11,14-17,19H,3-7,9H2,1-2H3/t14-,15+,16+,17+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.404 g/mol  logS: -2.85198  SlogP: 3.70099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123009  Sterimol/B1: 2.78095  Sterimol/B2: 3.10225  Sterimol/B3: 4.69697
  Sterimol/B4: 5.55504  Sterimol/L: 13.8364 
 
 Surface and Volume Properties
  Accessible surface: 483.935  Positive charged surface: 378.331  Negative charged surface: 105.603  Volume: 285.875
  Hydrophobic surface: 417.735  Hydrophilic surface: 66.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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: no related molecules available.