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IBS-ZINC01738088

 MMsINC code: MMs01771951
Type: Neutral
Formula: C21H18N2O7
SMILES:   O=C1C(C(=O)c2ccc([N+](=O)[O-])cc2)C(N(CCCC(O)=O)C1=O)c1ccccc
1
InChI:   InChI=1/C21H18N2O7/c24-16(25)7-4-12-22-18(13-5-2-1-3-6-13)17(20(27)21(22)28)19(26)14-8-10-15(11-9-14)23(29)30/h1-3,5-6,8-11,17-18H,4,7,12H2,(H,24,25)/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.382 g/mol  logS: -4.6307  SlogP: 2.5066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817056  Sterimol/B1: 2.47572  Sterimol/B2: 3.67354  Sterimol/B3: 3.88703
  Sterimol/B4: 8.26091  Sterimol/L: 19.329 
 
 Surface and Volume Properties
  Accessible surface: 631.874  Positive charged surface: 302.371  Negative charged surface: 329.503  Volume: 357.75
  Hydrophobic surface: 360.753  Hydrophilic surface: 271.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01771952
IBS-ZINC01738088