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IFLAB-ZINC04939485

 MMsINC code: MMs02067073
Type: Neutral
Formula: C17H26N2O4
SMILES:   O(C(C)C)CCCNC(CC(=O)Nc1cc(ccc1)C)C(O)=O
InChI:   InChI=1/C17H26N2O4/c1-12(2)23-9-5-8-18-15(17(21)22)11-16(20)19-14-7-4-6-13(3)10-14/h4,6-7,10,12,15,18H,5,8-9,11H2,1-3H3,(H,19,20)(H,21,22)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.405 g/mol  logS: -2.70442  SlogP: 2.18152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234308  Sterimol/B1: 2.44495  Sterimol/B2: 3.29985  Sterimol/B3: 3.40182
  Sterimol/B4: 9.14678  Sterimol/L: 18.6907 
 
 Surface and Volume Properties
  Accessible surface: 637.206  Positive charged surface: 439.757  Negative charged surface: 197.45  Volume: 324.875
  Hydrophobic surface: 456.398  Hydrophilic surface: 180.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: no related molecules available.