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PUBCHEM-ZINC02477996

 MMsINC code: MMs02888897
Type: Neutral
Formula: C18H24N2O6
SMILES:   O(CC)c1cc(ccc1O)C1NC(=O)NC(=C)C1C(OCCOCC)=O
InChI:   InChI=1/C18H24N2O6/c1-4-24-8-9-26-17(22)15-11(3)19-18(23)20-16(15)12-6-7-13(21)14(10-12)25-5-2/h6-7,10,15-16,21H,3-5,8-9H2,1-2H3,(H2,19,20,23)/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.398 g/mol  logS: -2.73299  SlogP: 1.9499  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109927  Sterimol/B1: 3.00067  Sterimol/B2: 3.13035  Sterimol/B3: 5.28691
  Sterimol/B4: 9.21174  Sterimol/L: 16.326 
 
 Surface and Volume Properties
  Accessible surface: 664.581  Positive charged surface: 475.744  Negative charged surface: 188.836  Volume: 341.25
  Hydrophobic surface: 421.263  Hydrophilic surface: 243.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.