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NCID-ZINC01722262

 MMsINC code: MMs02346767
Type: Neutral
Formula: C25H20O2
SMILES:   OC(=O)C1CCc2c(c3c(cc2)cccc3)C1c1c2c(ccc1)cccc2
InChI:   InChI=1/C25H20O2/c26-25(27)22-15-14-18-13-12-17-7-2-4-10-20(17)23(18)24(22)21-11-5-8-16-6-1-3-9-19(16)21/h1-13,22,24H,14-15H2,(H,26,27)/t22-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.433 g/mol  logS: -7.26954  SlogP: 5.77187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251155  Sterimol/B1: 3.2856  Sterimol/B2: 5.23581  Sterimol/B3: 5.88456
  Sterimol/B4: 6.80731  Sterimol/L: 13.6141 
 
 Surface and Volume Properties
  Accessible surface: 548.985  Positive charged surface: 319.453  Negative charged surface: 219.248  Volume: 339.875
  Hydrophobic surface: 487.807  Hydrophilic surface: 61.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02346768
NCID-ZINC01722262