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PUBCHEM-ZINC02563108

 MMsINC code: MMs02901589
Type: Neutral
Formula: C21H30O2
SMILES:   OC1CC2CCC3C4CC=C(C(=O)C)C4(CC=C3C2(CC1)C)C
InChI:   InChI=1/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,9,14-16,18,23H,4-5,7-8,10-12H2,1-3H3/t14-,15+,16-,18-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.469 g/mol  logS: -4.77227  SlogP: 4.4354  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123634  Sterimol/B1: 2.06854  Sterimol/B2: 3.31787  Sterimol/B3: 4.21233
  Sterimol/B4: 6.97197  Sterimol/L: 14.9169 
 
 Surface and Volume Properties
  Accessible surface: 518.438  Positive charged surface: 360.185  Negative charged surface: 158.253  Volume: 327.625
  Hydrophobic surface: 383.058  Hydrophilic surface: 135.38
 
 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.