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IBS-ZINC04026871

 MMsINC code: MMs01875108
Type: Neutral
Formula: C27H34O3
SMILES:   O(C(=O)CCc1ccccc1)C1CCC2C3C(C4C(=CC(=O)CC4)CC3)CCC12C
InChI:   InChI=1/C27H34O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,17,21-25H,7-16H2,1H3/t21-,22+,23-,24+,25+,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.566 g/mol  logS: -6.27085  SlogP: 5.67277  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0582621  Sterimol/B1: 2.17523  Sterimol/B2: 3.97746  Sterimol/B3: 5.479
  Sterimol/B4: 5.60108  Sterimol/L: 21.1791 
 
 Surface and Volume Properties
  Accessible surface: 690.505  Positive charged surface: 450.735  Negative charged surface: 239.77  Volume: 415.125
  Hydrophobic surface: 602.807  Hydrophilic surface: 87.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.