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PUBCHEM-ZINC06257041

 MMsINC code: MMs03642607
Type: Neutral
Formula: C20H24N2O4
SMILES:   O(C)c1cc(OC)ccc1C(N1CCCC1C(O)=O)c1ncccc1C
InChI:   InChI=1/C20H24N2O4/c1-13-6-4-10-21-18(13)19(22-11-5-7-16(22)20(23)24)15-9-8-14(25-2)12-17(15)26-3/h4,6,8-10,12,16,19H,5,7,11H2,1-3H3,(H,23,24)/t16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.422 g/mol  logS: -2.72846  SlogP: 3.14112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.321749  Sterimol/B1: 2.64627  Sterimol/B2: 5.16043  Sterimol/B3: 6.09977
  Sterimol/B4: 6.87859  Sterimol/L: 13.8654 
 
 Surface and Volume Properties
  Accessible surface: 572.049  Positive charged surface: 437.74  Negative charged surface: 134.308  Volume: 341.625
  Hydrophobic surface: 501.555  Hydrophilic surface: 70.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs03642608
PUBCHEM-ZINC06257041