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NCID-ZINC04416901

 MMsINC code: MMs02386590
Type: Neutral
Formula: C23H34O4
SMILES:   O(C(=O)C)C1CCC2C3C(CCC12C)C1(C(=CC(OC(=O)C)CC1)CC3)C
InChI:   InChI=1/C23H34O4/c1-14(24)26-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(27-15(2)25)23(19,4)12-10-20(18)22/h13,17-21H,5-12H2,1-4H3/t17-,18+,19-,20-,21+,22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.521 g/mol  logS: -5.48617  SlogP: 4.8126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940232  Sterimol/B1: 3.55185  Sterimol/B2: 4.06433  Sterimol/B3: 4.32057
  Sterimol/B4: 4.44585  Sterimol/L: 18.7422 
 
 Surface and Volume Properties
  Accessible surface: 623.952  Positive charged surface: 436.1  Negative charged surface: 187.851  Volume: 377.875
  Hydrophobic surface: 516.661  Hydrophilic surface: 107.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.