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ENAMINE-ZINC04027224

 MMsINC code: MMs01530732
Type: Neutral
Formula: C21H32O3
SMILES:   OC1CC2=CCC3C4CCC(C(OC)=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C21H32O3/c1-20-10-8-14(22)12-13(20)4-5-15-16-6-7-18(19(23)24-3)21(16,2)11-9-17(15)20/h4,14-18,22H,5-12H2,1-3H3/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)=135.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.484 g/mol  logS: -5.23772  SlogP: 4.0993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113815  Sterimol/B1: 2.4645  Sterimol/B2: 3.81139  Sterimol/B3: 4.81951
  Sterimol/B4: 4.88093  Sterimol/L: 16.3945 
 
 Surface and Volume Properties
  Accessible surface: 545.003  Positive charged surface: 427.763  Negative charged surface: 117.24  Volume: 340
  Hydrophobic surface: 439.428  Hydrophilic surface: 105.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.