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PUBCHEM-ZINC02386066

 MMsINC code: MMs02886503
Type: Neutral
Formula: C13H17NO5
SMILES:   Oc1ccc(cc1)C(NC(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C13H17NO5/c1-13(2,3)19-12(18)14-10(11(16)17)8-4-6-9(15)7-5-8/h4-7,10,15H,1-3H3,(H,14,18)(H,16,17)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.281 g/mol  logS: -2.22335  SlogP: 2.1381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976522  Sterimol/B1: 2.00069  Sterimol/B2: 3.40296  Sterimol/B3: 4.90545
  Sterimol/B4: 5.6974  Sterimol/L: 15.0718 
 
 Surface and Volume Properties
  Accessible surface: 503.019  Positive charged surface: 310.871  Negative charged surface: 192.148  Volume: 248
  Hydrophobic surface: 281.669  Hydrophilic surface: 221.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02886504
PUBCHEM-ZINC02386066