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PUBCHEM-ZINC06547674

 MMsINC code: MMs03790850
Type: Neutral
Formula: C20H24N2O4
SMILES:   O(C)c1cccc(OC)c1C(N1CCCC1C(O)=O)c1ncccc1C
InChI:   InChI=1/C20H24N2O4/c1-13-7-5-11-21-18(13)19(22-12-6-8-14(22)20(23)24)17-15(25-2)9-4-10-16(17)26-3/h4-5,7,9-11,14,19H,6,8,12H2,1-3H3,(H,23,24)/t14-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.366 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: 0.695675  Sterimol/B1: 2.63854  Sterimol/B2: 2.71413  Sterimol/B3: 7.40639
  Sterimol/B4: 8.05835  Sterimol/L: 11.3769 
 
 Surface and Volume Properties
  Accessible surface: 571.597  Positive charged surface: 441.831  Negative charged surface: 129.766  Volume: 345.5
  Hydrophobic surface: 511.758  Hydrophilic surface: 59.839
 
 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


MMs03790851
PUBCHEM-ZINC06547674