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PUBCHEM-ZINC03752660

 MMsINC code: MMs03070383
Type: Ionized
Formula: C23H24NO4-
SMILES:   O(C1CCCCC1)c1cc2c([nH]c(-c3cc(OC)ccc3)c2CC(=O)[O-])cc1
InChI:   InChI=1/C23H25NO4/c1-27-17-9-5-6-15(12-17)23-20(14-22(25)26)19-13-18(10-11-21(19)24-23)28-16-7-3-2-4-8-16/h5-6,9-13,16,24H,2-4,7-8,14H2,1H3,(H,25,26)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.448 g/mol  logS: -5.93318  SlogP: 3.84737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386215  Sterimol/B1: 2.43899  Sterimol/B2: 2.67346  Sterimol/B3: 4.10977
  Sterimol/B4: 7.74122  Sterimol/L: 18.5739 
 
 Surface and Volume Properties
  Accessible surface: 654.046  Positive charged surface: 436.349  Negative charged surface: 212.271  Volume: 371.25
  Hydrophobic surface: 556.878  Hydrophilic surface: 97.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03070382
PUBCHEM-ZINC03752660