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ENAMINE-ZINC03289829

 MMsINC code: MMs01352698
Type: Neutral
Formula: C23H22N2O5
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)/t15-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.438 g/mol  logS: -4.0233  SlogP: 3.5444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19706  Sterimol/B1: 3.76119  Sterimol/B2: 4.72773  Sterimol/B3: 5.25466
  Sterimol/B4: 8.43187  Sterimol/L: 15.0716 
 
 Surface and Volume Properties
  Accessible surface: 614.891  Positive charged surface: 414.613  Negative charged surface: 198.244  Volume: 374.5
  Hydrophobic surface: 472.747  Hydrophilic surface: 142.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01352699
ENAMINE-ZINC03289829