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VITASM-ZINC04677088

 MMsINC code: MMs03955366
Type: Ionized
Formula: C19H24NO7-
SMILES:   O(C)c1cc(ccc1OC)C(NC(=O)C1CCCCC1C(=O)[O-])C(OC)=O
InChI:   InChI=1/C19H25NO7/c1-25-14-9-8-11(10-15(14)26-2)16(19(24)27-3)20-17(21)12-6-4-5-7-13(12)18(22)23/h8-10,12-13,16H,4-7H2,1-3H3,(H,20,21)(H,22,23)/p-1/t12-,13-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.401 g/mol  logS: -3.39201  SlogP: 0.6859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195863  Sterimol/B1: 2.25858  Sterimol/B2: 3.63213  Sterimol/B3: 7.13676
  Sterimol/B4: 7.45057  Sterimol/L: 16.4125 
 
 Surface and Volume Properties
  Accessible surface: 657.953  Positive charged surface: 486.796  Negative charged surface: 171.157  Volume: 354
  Hydrophobic surface: 517.064  Hydrophilic surface: 140.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03955365
VITASM-ZINC04677088