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PUBCHEM-ZINC05452718

 MMsINC code: MMs03273342
Type: Neutral
Formula: C20H30O3
SMILES:   OC1CC2C(C=C1C(C)C)=CCC1C2(CCCC1C(OC)=O)C
InChI:   InChI=1/C20H30O3/c1-12(2)15-10-13-7-8-16-14(19(22)23-4)6-5-9-20(16,3)17(13)11-18(15)21/h7,10,12,14,16-18,21H,5-6,8-9,11H2,1-4H3/t14-,16-,17-,18+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.457 g/mol  logS: -4.43495  SlogP: 3.8753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262076  Sterimol/B1: 3.14348  Sterimol/B2: 4.25154  Sterimol/B3: 4.34859
  Sterimol/B4: 7.26397  Sterimol/L: 13.2106 
 
 Surface and Volume Properties
  Accessible surface: 518.952  Positive charged surface: 393.466  Negative charged surface: 125.486  Volume: 326.875
  Hydrophobic surface: 405.024  Hydrophilic surface: 113.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.