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PUBCHEM-ZINC04530794

 MMsINC code: MMs03129633
Type: Neutral
Formula: C14H17NO5
SMILES:   O1C(OC)C(NC(=O)c2ccccc2)C2OC2C1CO
InChI:   InChI=1/C14H17NO5/c1-18-14-10(12-11(20-12)9(7-16)19-14)15-13(17)8-5-3-2-4-6-8/h2-6,9-12,14,16H,7H2,1H3,(H,15,17)/t9-,10+,11-,12+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.292 g/mol  logS: -1.9348  SlogP: -0.084  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123382  Sterimol/B1: 2.16742  Sterimol/B2: 2.8814  Sterimol/B3: 5.23389
  Sterimol/B4: 6.6935  Sterimol/L: 13.3184 
 
 Surface and Volume Properties
  Accessible surface: 505.508  Positive charged surface: 333.447  Negative charged surface: 172.06  Volume: 259.125
  Hydrophobic surface: 390.658  Hydrophilic surface: 114.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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: no related molecules available.