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NCID-ZINC04416478

 MMsINC code: MMs02386275
Type: Neutral
Formula: C22H34O3
SMILES:   OC1C2C(C3CCC(C(CO)C)C3(C1)C)CCC1=CC(=O)CCC12C
InChI:   InChI=1/C22H34O3/c1-13(12-23)17-6-7-18-16-5-4-14-10-15(24)8-9-21(14,2)20(16)19(25)11-22(17,18)3/h10,13,16-20,23,25H,4-9,11-12H2,1-3H3/t13-,16+,17-,18-,19-,20-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=212.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.511 g/mol  logS: -4.53963  SlogP: 3.7337  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.169351  Sterimol/B1: 2.31199  Sterimol/B2: 4.50361  Sterimol/B3: 4.73454
  Sterimol/B4: 5.99188  Sterimol/L: 14.4871 
 
 Surface and Volume Properties
  Accessible surface: 539.011  Positive charged surface: 378.749  Negative charged surface: 160.262  Volume: 350.375
  Hydrophobic surface: 366.944  Hydrophilic surface: 172.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.