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SIAL-ZINC04789398

 MMsINC code: MMs03925340
Type: Neutral
Formula: C25H32O2
SMILES:   O(Cc1ccccc1)C1CCC2C3C(C4C(=CC(=O)CC4)CC3)CCC12C
InChI:   InChI=1/C25H32O2/c1-25-14-13-21-20-10-8-19(26)15-18(20)7-9-22(21)23(25)11-12-24(25)27-16-17-5-3-2-4-6-17/h2-6,15,20-24H,7-14,16H2,1H3/t20-,21-,22+,23+,24+,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.529 g/mol  logS: -6.06193  SlogP: 5.98  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.336073  Sterimol/B1: 2.33804  Sterimol/B2: 2.42498  Sterimol/B3: 6.0253
  Sterimol/B4: 10.3032  Sterimol/L: 12.3073 
 
 Surface and Volume Properties
  Accessible surface: 598.665  Positive charged surface: 414.034  Negative charged surface: 184.631  Volume: 378.375
  Hydrophobic surface: 527.628  Hydrophilic surface: 71.037
 
 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.