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CHEMBRIDGE-ZINC02959004

 MMsINC code: MMs00743578
Type: Neutral
Formula: C17H26N2O4
SMILES:   O(C)c1ccc(cc1)CCNC(=O)C(=O)NCCCOC(C)C
InChI:   InChI=1/C17H26N2O4/c1-13(2)23-12-4-10-18-16(20)17(21)19-11-9-14-5-7-15(22-3)8-6-14/h5-8,13H,4,9-12H2,1-3H3,(H,18,20)(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.405 g/mol  logS: -2.81426  SlogP: 1.28517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246269  Sterimol/B1: 2.2282  Sterimol/B2: 3.73924  Sterimol/B3: 3.95014
  Sterimol/B4: 4.84598  Sterimol/L: 23.6862 
 
 Surface and Volume Properties
  Accessible surface: 663.745  Positive charged surface: 483.499  Negative charged surface: 180.246  Volume: 330.5
  Hydrophobic surface: 499.683  Hydrophilic surface: 164.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.