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COMGENEX-ZINC06710208

 MMsINC code: MMs01190845
Type: Tautomer
Formula: C25H23NO3
SMILES:   O(C)c1ccccc1C(CC(O)=O)c1c2c(n(c1)Cc1ccccc1)cccc2
InChI:   InChI=1/C25H23NO3/c1-29-24-14-8-6-12-20(24)21(15-25(27)28)22-17-26(16-18-9-3-2-4-10-18)23-13-7-5-11-19(22)23/h2-14,17,21H,15-16H2,1H3,(H,27,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.463 g/mol  logS: -4.94232  SlogP: 5.5712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259986  Sterimol/B1: 2.24428  Sterimol/B2: 5.74704  Sterimol/B3: 6.10921
  Sterimol/B4: 7.81315  Sterimol/L: 14.191 
 
 Surface and Volume Properties
  Accessible surface: 655.202  Positive charged surface: 404.568  Negative charged surface: 245.144  Volume: 382.75
  Hydrophobic surface: 555.504  Hydrophilic surface: 99.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01190844
COMGENEX-ZINC06710208