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PUBCHEM-ZINC05723169

 MMsINC code: MMs03359615
Type: Neutral
Formula: C25H23NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(C(C)c1ccccc1)C(O)=O
InChI:   InChI=1/C25H23NO4/c1-16(17-9-3-2-4-10-17)23(24(27)28)26-25(29)30-15-22-20-13-7-5-11-18(20)19-12-6-8-14-21(19)22/h2-14,16,22-23H,15H2,1H3,(H,26,29)(H,27,28)/t16-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.462 g/mol  logS: -6.11962  SlogP: 4.782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046974  Sterimol/B1: 3.59  Sterimol/B2: 4.00729  Sterimol/B3: 4.32928
  Sterimol/B4: 7.39634  Sterimol/L: 19.342 
 
 Surface and Volume Properties
  Accessible surface: 683.646  Positive charged surface: 389.917  Negative charged surface: 283.393  Volume: 391.75
  Hydrophobic surface: 553.657  Hydrophilic surface: 129.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03359616
PUBCHEM-ZINC05723169