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PUBCHEM-ZINC06067955

 MMsINC code: MMs03520920
Type: Neutral
Formula: C19H26O4
SMILES:   OC1CC2C3C(CCC2(C)C1=O)C1(C(CC(O)CC1)=CC3)C=O
InChI:   InChI=1/C19H26O4/c1-18-6-5-14-13(15(18)9-16(22)17(18)23)3-2-11-8-12(21)4-7-19(11,14)10-20/h2,10,12-16,21-22H,3-9H2,1H3/t12-,13+,14-,15-,16+,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.413 g/mol  logS: -2.19145  SlogP: 2.029  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117409  Sterimol/B1: 2.06224  Sterimol/B2: 3.40296  Sterimol/B3: 5.00494
  Sterimol/B4: 5.43479  Sterimol/L: 14.7902 
 
 Surface and Volume Properties
  Accessible surface: 500.825  Positive charged surface: 345.271  Negative charged surface: 155.554  Volume: 303.875
  Hydrophobic surface: 308.865  Hydrophilic surface: 191.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.