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PUBCHEM-ZINC05859053

 MMsINC code: MMs03421368
Type: Neutral
Formula: C21H32N2O7
SMILES:   O(C(=O)C(NC(C(=O)N(OCCOCC)CC(O)=O)C)CCc1ccccc1)CC
InChI:   InChI=1/C21H32N2O7/c1-4-28-13-14-30-23(15-19(24)25)20(26)16(3)22-18(21(27)29-5-2)12-11-17-9-7-6-8-10-17/h6-10,16,18,22H,4-5,11-15H2,1-3H3,(H,24,25)/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.494 g/mol  logS: -3.23804  SlogP: 1.41027  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0858704  Sterimol/B1: 3.80506  Sterimol/B2: 4.23586  Sterimol/B3: 4.52845
  Sterimol/B4: 8.75377  Sterimol/L: 21.1436 
 
 Surface and Volume Properties
  Accessible surface: 770.071  Positive charged surface: 525.877  Negative charged surface: 244.194  Volume: 413.75
  Hydrophobic surface: 561.456  Hydrophilic surface: 208.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules


MMs03421369
PUBCHEM-ZINC05859053