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PUBCHEM-ZINC06544957

 MMsINC code: MMs03788515
Type: Neutral
Formula: C20H24N2O4
SMILES:   O(C)c1cc(OC)ccc1C(N1CCCCC1C(O)=O)c1ncccc1
InChI:   InChI=1/C20H24N2O4/c1-25-14-9-10-15(18(13-14)26-2)19(16-7-3-5-11-21-16)22-12-6-4-8-17(22)20(23)24/h3,5,7,9-11,13,17,19H,4,6,8,12H2,1-2H3,(H,23,24)/t17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.422 g/mol  logS: -2.76976  SlogP: 3.2228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.426831  Sterimol/B1: 4.33643  Sterimol/B2: 5.06821  Sterimol/B3: 5.13785
  Sterimol/B4: 7.55879  Sterimol/L: 13.2509 
 
 Surface and Volume Properties
  Accessible surface: 581.203  Positive charged surface: 436.065  Negative charged surface: 145.138  Volume: 340.125
  Hydrophobic surface: 508.08  Hydrophilic surface: 73.123
 
 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: no related molecules available.