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PUBCHEM-ZINC05450599

 MMsINC code: MMs03273120
Type: Ionized
Formula: C20H25NO5
SMILES:   O1CC(O)C(O)C([O-])C1(O)C[NH+](Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C20H24NO5/c22-17-13-26-20(25,19(24)18(17)23)14-21(11-15-7-3-1-4-8-15)12-16-9-5-2-6-10-16/h1-10,17-19,22-23,25H,11-14H2/q-1/p+1/t17-,18-,19+,20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.422 g/mol  logS: -2.60864  SlogP: 0.0442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173127  Sterimol/B1: 2.17469  Sterimol/B2: 3.15496  Sterimol/B3: 5.31943
  Sterimol/B4: 8.75498  Sterimol/L: 14.0129 
 
 Surface and Volume Properties
  Accessible surface: 580.371  Positive charged surface: 376.36  Negative charged surface: 204.011  Volume: 348.375
  Hydrophobic surface: 455.219  Hydrophilic surface: 125.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 1  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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Parent related molecule:


MMs03273119
PUBCHEM-ZINC05450599