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PUBCHEM-ZINC06481287

 MMsINC code: MMs03757673
Type: Ionized
Formula: C23H26NO4+
SMILES:   O(C(=O)c1ccccc1)C1CC2[NH+](C(CC2)C1COC(=O)c1ccccc1)C
InChI:   InChI=1/C23H25NO4/c1-24-18-12-13-20(24)19(15-27-22(25)16-8-4-2-5-9-16)21(14-18)28-23(26)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/p+1/t18-,19-,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.464 g/mol  logS: -4.7955  SlogP: 2.1346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189141  Sterimol/B1: 2.39402  Sterimol/B2: 4.02945  Sterimol/B3: 4.31462
  Sterimol/B4: 11.0787  Sterimol/L: 15.1574 
 
 Surface and Volume Properties
  Accessible surface: 641.069  Positive charged surface: 406.995  Negative charged surface: 234.074  Volume: 377.125
  Hydrophobic surface: 554.084  Hydrophilic surface: 86.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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MMs03757672
PUBCHEM-ZINC06481287