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PUBCHEM-ZINC05276612

 MMsINC code: MMs03230474
Type: Neutral
Formula: C21H32O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)C=C
InChI:   InChI=1/C21H32O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h4-5,15-18,22-23H,1,6-13H2,2-3H3/t15-,16+,17-,18+,19-,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.485 g/mol  logS: -4.11296  SlogP: 4.2272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125445  Sterimol/B1: 2.2358  Sterimol/B2: 2.8202  Sterimol/B3: 5.53723
  Sterimol/B4: 5.74095  Sterimol/L: 15.2928 
 
 Surface and Volume Properties
  Accessible surface: 530.088  Positive charged surface: 381.6  Negative charged surface: 148.488  Volume: 333.125
  Hydrophobic surface: 374.683  Hydrophilic surface: 155.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.