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PUBCHEM-ZINC03760005

 MMsINC code: MMs03073060
Type: Neutral
Formula: C25H23NO3
SMILES:   O(c1cc(ccc1)-c1[nH]c2c(cc(cc2)C(C)C)c1CC(O)=O)c1ccccc1
InChI:   InChI=1/C25H23NO3/c1-16(2)17-11-12-23-21(14-17)22(15-24(27)28)25(26-23)18-7-6-10-20(13-18)29-19-8-4-3-5-9-19/h3-14,16,26H,15H2,1-2H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.463 g/mol  logS: -7.3879  SlogP: 6.37767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891559  Sterimol/B1: 2.76351  Sterimol/B2: 3.24089  Sterimol/B3: 5.17471
  Sterimol/B4: 8.76058  Sterimol/L: 17.901 
 
 Surface and Volume Properties
  Accessible surface: 679.639  Positive charged surface: 400.844  Negative charged surface: 274.694  Volume: 381.875
  Hydrophobic surface: 536.214  Hydrophilic surface: 143.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03073061
PUBCHEM-ZINC03760005