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PUBCHEM-ZINC01853485

 MMsINC code: MMs02827057
Type: Neutral
Formula: C18H30N2O4
SMILES:   O(CC(O)CNC(C)(C)C)c1cc(NC(OCCCC)=O)ccc1
InChI:   InChI=1/C18H30N2O4/c1-5-6-10-23-17(22)20-14-8-7-9-16(11-14)24-13-15(21)12-19-18(2,3)4/h7-9,11,15,19,21H,5-6,10,12-13H2,1-4H3,(H,20,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.448 g/mol  logS: -3.3044  SlogP: 3.163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232365  Sterimol/B1: 2.48384  Sterimol/B2: 3.60428  Sterimol/B3: 3.83955
  Sterimol/B4: 8.50043  Sterimol/L: 21.5881 
 
 Surface and Volume Properties
  Accessible surface: 685.919  Positive charged surface: 486.907  Negative charged surface: 199.013  Volume: 350.375
  Hydrophobic surface: 493.227  Hydrophilic surface: 192.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02827058
PUBCHEM-ZINC01853485