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PUBCHEM-ZINC04096794

 MMsINC code: MMs03090110
Type: Neutral
Formula: C21H32O3
SMILES:   OC1CC2=CCC3C4CCC(C(=O)CO)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3/t14-,15+,16-,17+,18+,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.484 g/mol  logS: -4.95836  SlogP: 3.4877  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119943  Sterimol/B1: 2.30767  Sterimol/B2: 4.16462  Sterimol/B3: 4.63062
  Sterimol/B4: 5.2583  Sterimol/L: 15.102 
 
 Surface and Volume Properties
  Accessible surface: 531.595  Positive charged surface: 394.573  Negative charged surface: 137.022  Volume: 337.25
  Hydrophobic surface: 374.153  Hydrophilic surface: 157.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.