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PUBCHEM-ZINC03647347

 MMsINC code: MMs03033151
Type: Neutral
Formula: C16H20N2O4
SMILES:   O(Cc1ccccc1)C(=O)NC(C(=O)N1CCCC1C=O)C
InChI:   InChI=1/C16H20N2O4/c1-12(15(20)18-9-5-8-14(18)10-19)17-16(21)22-11-13-6-3-2-4-7-13/h2-4,6-7,10,12,14H,5,8-9,11H2,1H3,(H,17,21)/t12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.346 g/mol  logS: -2.58655  SlogP: 1.7576  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0537432  Sterimol/B1: 2.16023  Sterimol/B2: 2.59411  Sterimol/B3: 4.26936
  Sterimol/B4: 7.11228  Sterimol/L: 17.7811 
 
 Surface and Volume Properties
  Accessible surface: 578.926  Positive charged surface: 367.52  Negative charged surface: 211.405  Volume: 293.75
  Hydrophobic surface: 422.732  Hydrophilic surface: 156.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.