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CHEMBLOCK-ZINC04356730

 MMsINC code: MMs00548741
Type: Neutral
Formula: C17H22N2O4
SMILES:   O1CC(NC(Cc2[nH]c3c(c2)cccc3)C(O)=O)C(O)(CC1)C
InChI:   InChI=1/C17H22N2O4/c1-17(22)6-7-23-10-15(17)19-14(16(20)21)9-12-8-11-4-2-3-5-13(11)18-12/h2-5,8,14-15,18-19,22H,6-7,9-10H2,1H3,(H,20,21)/t14-,15+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.373 g/mol  logS: -2.24343  SlogP: 1.29307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152246  Sterimol/B1: 2.18995  Sterimol/B2: 3.00241  Sterimol/B3: 5.23559
  Sterimol/B4: 8.00199  Sterimol/L: 13.5123 
 
 Surface and Volume Properties
  Accessible surface: 537.276  Positive charged surface: 359.774  Negative charged surface: 175.025  Volume: 303
  Hydrophobic surface: 367.426  Hydrophilic surface: 169.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.