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NCID-ZINC05085749

 MMsINC code: MMs02439034
Type: Neutral
Formula: C21H30O2
SMILES:   OC1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)C1(CC1)C3)C
InChI:   InChI=1/C21H30O2/c1-19-7-5-13(22)11-17(19)21(9-10-21)12-14-15-3-4-18(23)20(15,2)8-6-16(14)19/h11,14-16,18,23H,3-10,12H2,1-2H3/t14-,15+,16-,18+,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.469 g/mol  logS: -5.39247  SlogP: 4.2693  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.207405  Sterimol/B1: 2.07309  Sterimol/B2: 3.94005  Sterimol/B3: 5.56906
  Sterimol/B4: 6.09864  Sterimol/L: 13.6997 
 
 Surface and Volume Properties
  Accessible surface: 510.382  Positive charged surface: 353.93  Negative charged surface: 156.453  Volume: 324.625
  Hydrophobic surface: 364.36  Hydrophilic surface: 146.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.