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COMGENEX-ZINC06724486

 MMsINC code: MMs01195111
Type: Tautomer
Formula: C25H23NO3
SMILES:   O(c1cc(ccc1)C(CC(O)=O)c1c2c(n(c1)CC)cccc2)c1ccccc1
InChI:   InChI=1/C25H23NO3/c1-2-26-17-23(21-13-6-7-14-24(21)26)22(16-25(27)28)18-9-8-12-20(15-18)29-19-10-4-3-5-11-19/h3-15,17,22H,2,16H2,1H3,(H,27,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.463 g/mol  logS: -5.23396  SlogP: 6.3265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170903  Sterimol/B1: 2.12669  Sterimol/B2: 2.58681  Sterimol/B3: 7.41776
  Sterimol/B4: 9.98158  Sterimol/L: 16.6931 
 
 Surface and Volume Properties
  Accessible surface: 678.281  Positive charged surface: 401.615  Negative charged surface: 271.469  Volume: 382.875
  Hydrophobic surface: 565.145  Hydrophilic surface: 113.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs01195110
COMGENEX-ZINC06724486