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ENAMINE-ZINC03289827

 MMsINC code: MMs01352697
Type: Ionized
Formula: C23H21N2O5-
SMILES:   O(C)c1c(cccc1OC)C1c2c([nH]c3c2cccc3)C2(N(C1)C(=O)CC2)C(=O)[O
-]
InChI:   InChI=1/C23H22N2O5/c1-29-17-9-5-7-13(20(17)30-2)15-12-25-18(26)10-11-23(25,22(27)28)21-19(15)14-6-3-4-8-16(14)24-21/h3-9,15,24H,10-12H2,1-2H3,(H,27,28)/p-1/t15-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.43 g/mol  logS: -4.28375  SlogP: 2.2097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221031  Sterimol/B1: 3.53204  Sterimol/B2: 5.5348  Sterimol/B3: 6.05233
  Sterimol/B4: 7.72842  Sterimol/L: 15.0421 
 
 Surface and Volume Properties
  Accessible surface: 616.084  Positive charged surface: 390.672  Negative charged surface: 221.621  Volume: 375
  Hydrophobic surface: 492.73  Hydrophilic surface: 123.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01352696
ENAMINE-ZINC03289827