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NCID-ZINC01737961

 MMsINC code: MMs02358669
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0019 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: 0.121203  Sterimol/B1: 2.67853  Sterimol/B2: 3.7156  Sterimol/B3: 5.54909
  Sterimol/B4: 7.03707  Sterimol/L: 16.7812 
 
 Surface and Volume Properties
  Accessible surface: 650.291  Positive charged surface: 431.195  Negative charged surface: 219.096  Volume: 321
  Hydrophobic surface: 366.748  Hydrophilic surface: 283.543
 
 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.