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ENAMINE-ZINC03533543

 MMsINC code: MMs01495017
Type: Neutral
Formula: C18H13NO4
SMILES:   o1nc(C)c(C(Oc2cc3c4c(oc3cc2)cccc4)=O)c1C
InChI:   InChI=1/C18H13NO4/c1-10-17(11(2)23-19-10)18(20)21-12-7-8-16-14(9-12)13-5-3-4-6-15(13)22-16/h3-9H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.305 g/mol  logS: -6.06408  SlogP: 4.41004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168582  Sterimol/B1: 2.2837  Sterimol/B2: 2.81771  Sterimol/B3: 2.97413
  Sterimol/B4: 8.18283  Sterimol/L: 16.186 
 
 Surface and Volume Properties
  Accessible surface: 537.346  Positive charged surface: 267.307  Negative charged surface: 260.021  Volume: 282.375
  Hydrophobic surface: 466.414  Hydrophilic surface: 70.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.