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KEYORGANICS-ZINC01394557

 MMsINC code: MMs02102181
Type: Ionized
Formula: C20H26NO4-
SMILES:   O(CC)c1ccc(cc1)C1N(C2CCCCC2)C(=O)CCC1C(=O)[O-]
InChI:   InChI=1/C20H27NO4/c1-2-25-16-10-8-14(9-11-16)19-17(20(23)24)12-13-18(22)21(19)15-6-4-3-5-7-15/h8-11,15,17,19H,2-7,12-13H2,1H3,(H,23,24)/p-1/t17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.431 g/mol  logS: -3.51905  SlogP: 2.5431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146137  Sterimol/B1: 3.57205  Sterimol/B2: 4.66603  Sterimol/B3: 5.11022
  Sterimol/B4: 7.83165  Sterimol/L: 14.6776 
 
 Surface and Volume Properties
  Accessible surface: 595.89  Positive charged surface: 407.994  Negative charged surface: 187.895  Volume: 342
  Hydrophobic surface: 470.518  Hydrophilic surface: 125.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02102180
KEYORGANICS-ZINC01394557