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NCID-ZINC00518285

 MMsINC code: MMs02217322
Type: Neutral
Formula: C17H20O4
SMILES:   O1C2C(CCc3c2c(C)c(OC(=O)C)cc3C)C(C)C1=O
InChI:   InChI=1/C17H20O4/c1-8-7-14(20-11(4)18)10(3)15-12(8)5-6-13-9(2)17(19)21-16(13)15/h7,9,13,16H,5-6H2,1-4H3/t9-,13+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.343 g/mol  logS: -3.76247  SlogP: 3.12061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619707  Sterimol/B1: 1.969  Sterimol/B2: 2.78337  Sterimol/B3: 3.25617
  Sterimol/B4: 9.05233  Sterimol/L: 14.4561 
 
 Surface and Volume Properties
  Accessible surface: 504.156  Positive charged surface: 319.087  Negative charged surface: 185.069  Volume: 279.75
  Hydrophobic surface: 398.861  Hydrophilic surface: 105.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.