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NCID-ZINC04758241

 MMsINC code: MMs02400553
Type: Neutral
Formula: C20H28O
SMILES:   Oc1cc2CCC3C4C(CCC3c2cc1)C(CC4)(CC)C
InChI:   InChI=1/C20H28O/c1-3-20(2)11-10-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-9-19(18)20/h5,7,12,16-19,21H,3-4,6,8-11H2,1-2H3/t16-,17-,18-,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.443 g/mol  logS: -7.84729  SlogP: 5.27447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820916  Sterimol/B1: 2.62495  Sterimol/B2: 3.70512  Sterimol/B3: 4.58651
  Sterimol/B4: 4.87414  Sterimol/L: 15.6917 
 
 Surface and Volume Properties
  Accessible surface: 509.131  Positive charged surface: 364.501  Negative charged surface: 144.63  Volume: 305.375
  Hydrophobic surface: 419.469  Hydrophilic surface: 89.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.