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PUBCHEM-ZINC06547860

 MMsINC code: MMs03791034
Type: Neutral
Formula: C25H23NO3
SMILES:   O(Cc1ccccc1)c1cc(ccc1)C(CC(O)=O)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C25H23NO3/c1-26-16-23(21-12-5-6-13-24(21)26)22(15-25(27)28)19-10-7-11-20(14-19)29-17-18-8-3-2-4-9-18/h2-14,16,22H,15,17H2,1H3,(H,27,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.463 g/mol  logS: -4.94232  SlogP: 5.9895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136147  Sterimol/B1: 2.36026  Sterimol/B2: 4.72577  Sterimol/B3: 5.84178
  Sterimol/B4: 7.60453  Sterimol/L: 17.5334 
 
 Surface and Volume Properties
  Accessible surface: 681.726  Positive charged surface: 414.437  Negative charged surface: 264.492  Volume: 382.375
  Hydrophobic surface: 584.689  Hydrophilic surface: 97.037
 
 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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Ions/Tautomers related molecules


MMs03791035
PUBCHEM-ZINC06547860