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NCID-ZINC05765269

 MMsINC code: MMs02496436
Type: Neutral
Formula: C19H26O2
SMILES:   OC1CCC2C3C(CCC12C)c1cc(C)c(O)cc1CC3
InChI:   InChI=1/C19H26O2/c1-11-9-15-12(10-17(11)20)3-4-14-13(15)7-8-19(2)16(14)5-6-18(19)21/h9-10,13-14,16,18,20-21H,3-8H2,1-2H3/t13-,14+,16-,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.415 g/mol  logS: -4.37886  SlogP: 3.91759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078689  Sterimol/B1: 2.45079  Sterimol/B2: 3.22801  Sterimol/B3: 3.5106
  Sterimol/B4: 6.75616  Sterimol/L: 14.4257 
 
 Surface and Volume Properties
  Accessible surface: 507.034  Positive charged surface: 371.237  Negative charged surface: 135.797  Volume: 295.25
  Hydrophobic surface: 407.282  Hydrophilic surface: 99.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.