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PUBCHEM-ZINC02729460

 MMsINC code: MMs02912816
Type: Neutral
Formula: C16H19NO4
SMILES:   OC(=O)C1CCCCC1C(=O)Nc1cc(ccc1)C(=O)C
InChI:   InChI=1/C16H19NO4/c1-10(18)11-5-4-6-12(9-11)17-15(19)13-7-2-3-8-14(13)16(20)21/h4-6,9,13-14H,2-3,7-8H2,1H3,(H,17,19)(H,20,21)/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.331 g/mol  logS: -2.99086  SlogP: 2.7187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912084  Sterimol/B1: 3.52406  Sterimol/B2: 4.15504  Sterimol/B3: 4.1769
  Sterimol/B4: 6.16449  Sterimol/L: 13.7798 
 
 Surface and Volume Properties
  Accessible surface: 514.851  Positive charged surface: 330.993  Negative charged surface: 183.858  Volume: 274.25
  Hydrophobic surface: 376.486  Hydrophilic surface: 138.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02912817
PUBCHEM-ZINC02729460