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NCID-ZINC01737960

 MMsINC code: MMs02358668
Type: Neutral
Formula: C16H23N3O5
SMILES:   O(Cc1ccccc1)C(=O)C(N)CCCC(NC(=O)CN)C(O)=O
InChI:   InChI=1/C16H23N3O5/c17-9-14(20)19-13(15(21)22)8-4-7-12(18)16(23)24-10-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10,17-18H2,(H,19,20)(H,21,22)/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.376 g/mol  logS: -1.92305  SlogP: 0.0219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122727  Sterimol/B1: 3.02099  Sterimol/B2: 3.52624  Sterimol/B3: 5.62542
  Sterimol/B4: 6.72898  Sterimol/L: 16.7012 
 
 Surface and Volume Properties
  Accessible surface: 643.214  Positive charged surface: 422.139  Negative charged surface: 221.076  Volume: 320.25
  Hydrophobic surface: 360.825  Hydrophilic surface: 282.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.