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PUBCHEM-ZINC05276000

 MMsINC code: MMs03230214
Type: Neutral
Formula: C21H32O2
SMILES:   OC1CC2=CCC3C4CC=C(C(O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C21H32O2/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/h4,6,13,15-16,18-19,22-23H,5,7-12H2,1-3H3/t13-,15+,16-,18-,19-,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.485 g/mol  logS: -4.87168  SlogP: 4.2272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199403  Sterimol/B1: 2.49156  Sterimol/B2: 3.88159  Sterimol/B3: 4.32838
  Sterimol/B4: 6.4104  Sterimol/L: 13.3497 
 
 Surface and Volume Properties
  Accessible surface: 524.245  Positive charged surface: 382.463  Negative charged surface: 141.782  Volume: 330.25
  Hydrophobic surface: 381.016  Hydrophilic surface: 143.229
 
 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.