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PUBCHEM-ZINC00463875

 MMsINC code: MMs02687439
Type: Neutral
Formula: C14H19NO4
SMILES:   O(CC)c1ccc(NC(=O)CC(CC(O)=O)C)cc1
InChI:   InChI=1/C14H19NO4/c1-3-19-12-6-4-11(5-7-12)15-13(16)8-10(2)9-14(17)18/h4-7,10H,3,8-9H2,1-2H3,(H,15,16)(H,17,18)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.309 g/mol  logS: -2.44123  SlogP: 2.5247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313668  Sterimol/B1: 2.83421  Sterimol/B2: 3.0864  Sterimol/B3: 3.36109
  Sterimol/B4: 4.73194  Sterimol/L: 18.8508 
 
 Surface and Volume Properties
  Accessible surface: 524.594  Positive charged surface: 352.007  Negative charged surface: 172.587  Volume: 259.125
  Hydrophobic surface: 348.834  Hydrophilic surface: 175.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02687440
PUBCHEM-ZINC00463875