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BACHEM-ZINC02560688

 MMsINC code: MMs00483828
Type: Neutral
Formula: C17H23NO6
SMILES:   O(C(=O)C)c1ccc(cc1)CC(N(C(OC(C)(C)C)=O)C)C(O)=O
InChI:   InChI=1/C17H23NO6/c1-11(19)23-13-8-6-12(7-9-13)10-14(15(20)21)18(5)16(22)24-17(2,3)4/h6-9,14H,10H2,1-5H3,(H,20,21)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.372 g/mol  logS: -2.8943  SlogP: 2.47447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144915  Sterimol/B1: 3.73703  Sterimol/B2: 3.81105  Sterimol/B3: 4.62082
  Sterimol/B4: 7.75178  Sterimol/L: 14.5597 
 
 Surface and Volume Properties
  Accessible surface: 586.753  Positive charged surface: 379.492  Negative charged surface: 207.261  Volume: 323.75
  Hydrophobic surface: 395.451  Hydrophilic surface: 191.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00483829
BACHEM-ZINC02560688