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OAKWOOD-ZINC02582964

 MMsINC code: MMs02547118
Type: Neutral
Formula: C13H17NO5
SMILES:   O(C)c1cc(C(O)=O)c(NC(OC(C)(C)C)=O)cc1
InChI:   InChI=1/C13H17NO5/c1-13(2,3)19-12(17)14-10-6-5-8(18-4)7-9(10)11(15)16/h5-7H,1-4H3,(H,14,17)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.281 g/mol  logS: -2.6652  SlogP: 2.7404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540893  Sterimol/B1: 2.04314  Sterimol/B2: 3.55845  Sterimol/B3: 4.82669
  Sterimol/B4: 6.62331  Sterimol/L: 14.9817 
 
 Surface and Volume Properties
  Accessible surface: 495.924  Positive charged surface: 344.251  Negative charged surface: 151.672  Volume: 249.75
  Hydrophobic surface: 314.28  Hydrophilic surface: 181.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02547119
OAKWOOD-ZINC02582964