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IBS-ZINC02119623

 MMsINC code: MMs01789859
Type: Neutral
Formula: C20H23N3O7
SMILES:   O1c2cc(OCC(=O)NC(CCCNC(=O)N)C(O)=O)ccc2C2=C(CCC2)C1=O
InChI:   InChI=1/C20H23N3O7/c21-20(28)22-8-2-5-15(18(25)26)23-17(24)10-29-11-6-7-13-12-3-1-4-14(12)19(27)30-16(13)9-11/h6-7,9,15H,1-5,8,10H2,(H,23,24)(H,25,26)(H3,21,22,28)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.418 g/mol  logS: -4.27364  SlogP: 0.9398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388151  Sterimol/B1: 3.16091  Sterimol/B2: 4.73002  Sterimol/B3: 6.31982
  Sterimol/B4: 6.41599  Sterimol/L: 20.3012 
 
 Surface and Volume Properties
  Accessible surface: 712.867  Positive charged surface: 467.065  Negative charged surface: 245.802  Volume: 371.375
  Hydrophobic surface: 384.826  Hydrophilic surface: 328.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01789860
IBS-ZINC02119623