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PUBCHEM-ZINC02008674

 MMsINC code: MMs02847866
Type: Ionized
Formula: C21H18NO4-
SMILES:   O(C)c1cc2c3CC(CCc3n(c2cc1)C(=O)c1ccccc1)C(=O)[O-]
InChI:   InChI=1/C21H19NO4/c1-26-15-8-10-19-17(12-15)16-11-14(21(24)25)7-9-18(16)22(19)20(23)13-5-3-2-4-6-13/h2-6,8,10,12,14H,7,9,11H2,1H3,(H,24,25)/p-1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.378 g/mol  logS: -4.36074  SlogP: 2.19314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664305  Sterimol/B1: 3.37354  Sterimol/B2: 3.65123  Sterimol/B3: 3.80808
  Sterimol/B4: 8.65276  Sterimol/L: 16.5155 
 
 Surface and Volume Properties
  Accessible surface: 580.683  Positive charged surface: 350.18  Negative charged surface: 225.377  Volume: 328.5
  Hydrophobic surface: 460.691  Hydrophilic surface: 119.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02847865
PUBCHEM-ZINC02008674