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PUBCHEM-ZINC00327753

 MMsINC code: MMs02655620
Type: Neutral
Formula: C16H22N2O5
SMILES:   o1cc(cc1)C(=O)NCCC(=O)N1CCC(CC1)C(OCC)=O
InChI:   InChI=1/C16H22N2O5/c1-2-23-16(21)12-4-8-18(9-5-12)14(19)3-7-17-15(20)13-6-10-22-11-13/h6,10-12H,2-5,7-9H2,1H3,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.361 g/mol  logS: -2.1224  SlogP: 1.2012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290169  Sterimol/B1: 2.25829  Sterimol/B2: 3.17687  Sterimol/B3: 3.69295
  Sterimol/B4: 7.53774  Sterimol/L: 19.9484 
 
 Surface and Volume Properties
  Accessible surface: 601.499  Positive charged surface: 392.483  Negative charged surface: 209.016  Volume: 307.5
  Hydrophobic surface: 456.537  Hydrophilic surface: 144.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.