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CHEMBRIDGE-ZINC04949435

 MMsINC code: MMs00813243
Type: Neutral
Formula: C25H17NO5
SMILES:   Oc1ccc(N2C(=O)C3C(C4c5c(C3c3c4cccc3)cccc5)C2=O)cc1C(O)=O
InChI:   InChI=1/C25H17NO5/c27-18-10-9-12(11-17(18)25(30)31)26-23(28)21-19-13-5-1-2-6-14(13)20(22(21)24(26)29)16-8-4-3-7-15(16)19/h1-11,19-22,27H,(H,30,31)/t19-,20+,21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.413 g/mol  logS: -4.7902  SlogP: 3.487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182678  Sterimol/B1: 2.80473  Sterimol/B2: 3.23554  Sterimol/B3: 5.76518
  Sterimol/B4: 8.59914  Sterimol/L: 15.7524 
 
 Surface and Volume Properties
  Accessible surface: 627.733  Positive charged surface: 343.157  Negative charged surface: 284.576  Volume: 362.375
  Hydrophobic surface: 432.424  Hydrophilic surface: 195.309
 
 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


MMs00813244
CHEMBRIDGE-ZINC04949435