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AURORAFEINCHEMIE-ZINC02132332

 MMsINC code: MMs00451205
Type: Neutral
Formula: C15H19NO6
SMILES:   O(C(=O)C(NC(=O)CCC(O)=O)C(O)c1ccccc1)CC
InChI:   InChI=1/C15H19NO6/c1-2-22-15(21)13(16-11(17)8-9-12(18)19)14(20)10-6-4-3-5-7-10/h3-7,13-14,20H,2,8-9H2,1H3,(H,16,17)(H,18,19)/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.318 g/mol  logS: -1.82353  SlogP: 0.7282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102576  Sterimol/B1: 2.94154  Sterimol/B2: 3.00435  Sterimol/B3: 4.11498
  Sterimol/B4: 8.85785  Sterimol/L: 15.3476 
 
 Surface and Volume Properties
  Accessible surface: 567.733  Positive charged surface: 347.567  Negative charged surface: 220.167  Volume: 287.375
  Hydrophobic surface: 356.098  Hydrophilic surface: 211.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00451206
AURORAFEINCHEMIE-ZINC02132332