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KEYORGANICS-ZINC02585838

 MMsINC code: MMs02111170
Type: Neutral
Formula: C14H19NO5
SMILES:   Oc1ccc(cc1)C(NC(OC(C)(C)C)=O)CC(O)=O
InChI:   InChI=1/C14H19NO5/c1-14(2,3)20-13(19)15-11(8-12(17)18)9-4-6-10(16)7-5-9/h4-7,11,16H,8H2,1-3H3,(H,15,19)(H,17,18)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.3863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.308 g/mol  logS: -2.10527  SlogP: 2.5282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138105  Sterimol/B1: 2.44531  Sterimol/B2: 4.87331  Sterimol/B3: 5.5514
  Sterimol/B4: 6.79221  Sterimol/L: 13.1915 
 
 Surface and Volume Properties
  Accessible surface: 527.41  Positive charged surface: 339.196  Negative charged surface: 188.214  Volume: 268.375
  Hydrophobic surface: 307.464  Hydrophilic surface: 219.946
 
 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


MMs02111171
KEYORGANICS-ZINC02585838