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NCID-ZINC04802128

 MMsINC code: MMs02407314
Type: Neutral
Formula: C19H26O2
SMILES:   OC1CCC2C3C(c4c(cc(O)cc4C)CC3)CCC12C
InChI:   InChI=1/C19H26O2/c1-11-9-13(20)10-12-3-4-14-15(18(11)12)7-8-19(2)16(14)5-6-17(19)21/h9-10,14-17,20-21H,3-8H2,1-2H3/t14-,15+,16+,17+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.415 g/mol  logS: -4.69231  SlogP: 3.91759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113554  Sterimol/B1: 2.15361  Sterimol/B2: 2.43909  Sterimol/B3: 4.75906
  Sterimol/B4: 7.08948  Sterimol/L: 14.6278 
 
 Surface and Volume Properties
  Accessible surface: 497.533  Positive charged surface: 359.205  Negative charged surface: 138.328  Volume: 293.875
  Hydrophobic surface: 389.823  Hydrophilic surface: 107.71
 
 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.