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CHEMDIV-ZINC03958620

 MMsINC code: MMs00921789
Type: Ionized
Formula: C22H24NO7-
SMILES:   O(CC)c1cc2c(cc1OCC)C(=O)N(C)C(C2C(=O)[O-])c1cc(O)c(OC)cc1
InChI:   InChI=1/C22H25NO7/c1-5-29-17-10-13-14(11-18(17)30-6-2)21(25)23(3)20(19(13)22(26)27)12-7-8-16(28-4)15(24)9-12/h7-11,19-20,24H,5-6H2,1-4H3,(H,26,27)/p-1/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.434 g/mol  logS: -3.95125  SlogP: 1.9541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291848  Sterimol/B1: 2.28908  Sterimol/B2: 4.56107  Sterimol/B3: 6.57035
  Sterimol/B4: 9.46735  Sterimol/L: 15.478 
 
 Surface and Volume Properties
  Accessible surface: 691.289  Positive charged surface: 489.673  Negative charged surface: 201.616  Volume: 384.625
  Hydrophobic surface: 491.865  Hydrophilic surface: 199.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00921788
CHEMDIV-ZINC03958620