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NCID-ZINC04769073

 MMsINC code: MMs02401797
Type: Neutral
Formula: C19H30O2
SMILES:   OC1CCC2C3C(C4CC(C)C(=O)CC4CC3)CCC12C
InChI:   InChI=1/C19H30O2/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/h11-16,18,21H,3-10H2,1-2H3/t11-,12+,13+,14-,15+,16+,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.447 g/mol  logS: -4.23316  SlogP: 3.815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924957  Sterimol/B1: 2.52666  Sterimol/B2: 2.90377  Sterimol/B3: 3.74702
  Sterimol/B4: 6.7952  Sterimol/L: 14.4459 
 
 Surface and Volume Properties
  Accessible surface: 503.389  Positive charged surface: 388.504  Negative charged surface: 114.885  Volume: 302.125
  Hydrophobic surface: 393.231  Hydrophilic surface: 110.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.