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PUBCHEM-ZINC05818960

 MMsINC code: MMs03398132
Type: Ionized
Formula: C23H28NO5-
SMILES:   O(c1ccc(cc1C(CC)(C)C)C(CC)(C)C)c1ccc([N+](=O)[O-])cc1C(=O)[O
-]
InChI:   InChI=1/C23H29NO5/c1-7-22(3,4)15-9-11-20(18(13-15)23(5,6)8-2)29-19-12-10-16(24(27)28)14-17(19)21(25)26/h9-14H,7-8H2,1-6H3,(H,25,26)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.479 g/mol  logS: -8.94382  SlogP: 5.1258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151393  Sterimol/B1: 2.95285  Sterimol/B2: 4.37796  Sterimol/B3: 4.9178
  Sterimol/B4: 9.53467  Sterimol/L: 16.0293 
 
 Surface and Volume Properties
  Accessible surface: 664.027  Positive charged surface: 366.209  Negative charged surface: 297.818  Volume: 396.5
  Hydrophobic surface: 415.06  Hydrophilic surface: 248.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03398131
PUBCHEM-ZINC05818960