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ANALYTICONDISCOVERY-ZINC03838541

 MMsINC code: MMs00025977
Type: Neutral
Formula: C18H24O4
SMILES:   O1C2C(CCc3c2c(C)c(OCCOC)cc3C)C(C)C1=O
InChI:   InChI=1/C18H24O4/c1-10-9-15(21-8-7-20-4)12(3)16-13(10)5-6-14-11(2)18(19)22-17(14)16/h9,11,14,17H,5-8H2,1-4H3/t11-,14-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.386 g/mol  logS: -3.60197  SlogP: 3.22051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696649  Sterimol/B1: 2.11903  Sterimol/B2: 3.48205  Sterimol/B3: 4.17178
  Sterimol/B4: 7.80704  Sterimol/L: 16.0575 
 
 Surface and Volume Properties
  Accessible surface: 554.812  Positive charged surface: 413.584  Negative charged surface: 141.228  Volume: 303
  Hydrophobic surface: 476.984  Hydrophilic surface: 77.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.