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PUBCHEM-ZINC03742320

 MMsINC code: MMs03067263
Type: Neutral
Formula: C25H23NO3
SMILES:   O(Cc1ccccc1)c1cc(ccc1)-c1[nH]c2c(c1CC(O)=O)c(ccc2C)C
InChI:   InChI=1/C25H23NO3/c1-16-11-12-17(2)24-23(16)21(14-22(27)28)25(26-24)19-9-6-10-20(13-19)29-15-18-7-4-3-5-8-18/h3-13,26H,14-15H2,1-2H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.463 g/mol  logS: -6.5535  SlogP: 5.92421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571797  Sterimol/B1: 2.93347  Sterimol/B2: 4.722  Sterimol/B3: 5.20363
  Sterimol/B4: 6.8623  Sterimol/L: 18.4573 
 
 Surface and Volume Properties
  Accessible surface: 684.477  Positive charged surface: 383.808  Negative charged surface: 297.323  Volume: 382.125
  Hydrophobic surface: 583.198  Hydrophilic surface: 101.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03067264
PUBCHEM-ZINC03742320