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ACROSORGANICS-ZINC04284484

 MMsINC code: MMs00018136
Type: Neutral
Formula: C16H19NO7
SMILES:   O(C(C(OC(=O)C)C(O)=O)C(=O)NCc1ccc(cc1)C)C(=O)C
InChI:   InChI=1/C16H19NO7/c1-9-4-6-12(7-5-9)8-17-15(20)13(23-10(2)18)14(16(21)22)24-11(3)19/h4-7,13-14H,8H2,1-3H3,(H,17,20)(H,21,22)/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.328 g/mol  logS: -2.83183  SlogP: 0.82562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667131  Sterimol/B1: 2.54881  Sterimol/B2: 4.27846  Sterimol/B3: 4.55995
  Sterimol/B4: 5.64542  Sterimol/L: 16.7356 
 
 Surface and Volume Properties
  Accessible surface: 572.076  Positive charged surface: 330.314  Negative charged surface: 241.762  Volume: 306.5
  Hydrophobic surface: 395.557  Hydrophilic surface: 176.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00018137
ACROSORGANICS-ZINC04284484