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ENAMINE-ZINC03264841

 MMsINC code: MMs01338992
Type: Ionized
Formula: C28H28NO7+
SMILES:   o1c2c(cc(OCC(O)C[NH2+]Cc3cc4OCOc4cc3)cc2)c(C(OCC)=O)c1-c1ccc
cc1
InChI:   InChI=1/C28H27NO7/c1-2-32-28(31)26-22-13-21(9-11-23(22)36-27(26)19-6-4-3-5-7-19)33-16-20(30)15-29-14-18-8-10-24-25(12-18)35-17-34-24/h3-13,20,29-30H,2,14-17H2,1H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.532 g/mol  logS: -7.24772  SlogP: 3.7749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259636  Sterimol/B1: 2.51368  Sterimol/B2: 2.77938  Sterimol/B3: 4.9363
  Sterimol/B4: 8.71292  Sterimol/L: 25.0035 
 
 Surface and Volume Properties
  Accessible surface: 832.202  Positive charged surface: 563.173  Negative charged surface: 262.484  Volume: 466
  Hydrophobic surface: 657.081  Hydrophilic surface: 175.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs01338991
ENAMINE-ZINC03264841