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PUBCHEM-ZINC03762065

 MMsINC code: MMs03073833
Type: Neutral
Formula: C20H22N2O4
SMILES:   O1c2cc(ccc2OC1)C(N1CCC(CC1)C(O)=O)c1ncccc1C
InChI:   InChI=1/C20H22N2O4/c1-13-3-2-8-21-18(13)19(22-9-6-14(7-10-22)20(23)24)15-4-5-16-17(11-15)26-12-25-16/h2-5,8,11,14,19H,6-7,9-10,12H2,1H3,(H,23,24)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.406 g/mol  logS: -2.33928  SlogP: 3.10022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190323  Sterimol/B1: 2.00037  Sterimol/B2: 4.00088  Sterimol/B3: 6.60072
  Sterimol/B4: 8.29453  Sterimol/L: 15.1137 
 
 Surface and Volume Properties
  Accessible surface: 581.68  Positive charged surface: 407.187  Negative charged surface: 174.492  Volume: 333.75
  Hydrophobic surface: 435.173  Hydrophilic surface: 146.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.