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NCID-ZINC05004827

 MMsINC code: MMs02427074
Type: Neutral
Formula: C21H29FO3
SMILES:   FC1C2=CC(=O)CCC2(C2C(C3CCC(C(=O)C)C3(CC2O)C)C1)C
InChI:   InChI=1/C21H29FO3/c1-11(23)14-4-5-15-13-9-17(22)16-8-12(24)6-7-20(16,2)19(13)18(25)10-21(14,15)3/h8,13-15,17-19,25H,4-7,9-10H2,1-3H3/t13-,14+,15-,17+,18+,19+,20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.458 g/mol  logS: -3.85891  SlogP: 4.0622  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.227573  Sterimol/B1: 1.969  Sterimol/B2: 2.47472  Sterimol/B3: 5.5035
  Sterimol/B4: 7.38235  Sterimol/L: 13.1538 
 
 Surface and Volume Properties
  Accessible surface: 505.52  Positive charged surface: 330.99  Negative charged surface: 174.53  Volume: 330.375
  Hydrophobic surface: 366.317  Hydrophilic surface: 139.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.