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CHEMBLOCK-ZINC04727900

 MMsINC code: MMs00574888
Type: Neutral
Formula: C21H28N2O5
SMILES:   O(C)C1CCN(CC1)C1CC(=O)N(C1=O)c1ccc(cc1)C(OCCCC)=O
InChI:   InChI=1/C21H28N2O5/c1-3-4-13-28-21(26)15-5-7-16(8-6-15)23-19(24)14-18(20(23)25)22-11-9-17(27-2)10-12-22/h5-8,17-18H,3-4,9-14H2,1-2H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=82.5108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.464 g/mol  logS: -3.91789  SlogP: 2.3862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476657  Sterimol/B1: 3.67678  Sterimol/B2: 4.02505  Sterimol/B3: 4.17544
  Sterimol/B4: 7.33018  Sterimol/L: 19.8086 
 
 Surface and Volume Properties
  Accessible surface: 698.404  Positive charged surface: 497.079  Negative charged surface: 201.325  Volume: 377.625
  Hydrophobic surface: 562.998  Hydrophilic surface: 135.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.