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CHEMDIV-ZINC00651762

 MMsINC code: MMs00856536
Type: Ionized
Formula: C23H24NO6S-
SMILES:   s1cc(-c2ccc(OCC)cc2)c(C(OCC)=O)c1NC(=O)C1CC=CCC1C(=O)[O-]
InChI:   InChI=1/C23H25NO6S/c1-3-29-15-11-9-14(10-12-15)18-13-31-21(19(18)23(28)30-4-2)24-20(25)16-7-5-6-8-17(16)22(26)27/h5-6,9-13,16-17H,3-4,7-8H2,1-2H3,(H,24,25)(H,26,27)/p-1/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.512 g/mol  logS: -5.25264  SlogP: 3.2613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570273  Sterimol/B1: 3.76837  Sterimol/B2: 4.0916  Sterimol/B3: 5.10175
  Sterimol/B4: 6.21232  Sterimol/L: 20.0874 
 
 Surface and Volume Properties
  Accessible surface: 707.993  Positive charged surface: 440.134  Negative charged surface: 267.86  Volume: 409
  Hydrophobic surface: 536.534  Hydrophilic surface: 171.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00856535
CHEMDIV-ZINC00651762