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IBS-ZINC02415515

 MMsINC code: MMs01856649
Type: Neutral
Formula: C21H18N2O7
SMILES:   O1C(c2c(c(OC)c(OC)cc2)C1=O)C1C(=O)N(c2ccc(cc2)C)C(=O)NC1=O
InChI:   InChI=1/C21H18N2O7/c1-10-4-6-11(7-5-10)23-19(25)15(18(24)22-21(23)27)16-12-8-9-13(28-2)17(29-3)14(12)20(26)30-16/h4-9,15-16H,1-3H3,(H,22,24,27)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.382 g/mol  logS: -4.87529  SlogP: 2.21842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047473  Sterimol/B1: 2.8728  Sterimol/B2: 4.31022  Sterimol/B3: 4.71555
  Sterimol/B4: 5.03493  Sterimol/L: 19.3903 
 
 Surface and Volume Properties
  Accessible surface: 632.7  Positive charged surface: 412.168  Negative charged surface: 220.532  Volume: 355
  Hydrophobic surface: 455.968  Hydrophilic surface: 176.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.