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PUBCHEM-ZINC03030525

 MMsINC code: MMs02982992
Type: Neutral
Formula: C24H19NO4
SMILES:   O\1c2c(N(Cc3cc(ccc3)C)C(=O)/C/1=C/c1ccc(cc1)C(O)=O)cccc2
InChI:   InChI=1/C24H19NO4/c1-16-5-4-6-18(13-16)15-25-20-7-2-3-8-21(20)29-22(23(25)26)14-17-9-11-19(12-10-17)24(27)28/h2-14H,15H2,1H3,(H,27,28)/b22-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.419 g/mol  logS: -6.5509  SlogP: 4.92632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113154  Sterimol/B1: 3.85309  Sterimol/B2: 3.89214  Sterimol/B3: 4.17985
  Sterimol/B4: 8.28683  Sterimol/L: 16.6964 
 
 Surface and Volume Properties
  Accessible surface: 639.9  Positive charged surface: 364.032  Negative charged surface: 275.868  Volume: 367
  Hydrophobic surface: 525.248  Hydrophilic surface: 114.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02982993
PUBCHEM-ZINC03030525