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CHEMBLOCK-ZINC04727898

 MMsINC code: MMs00574887
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-/m0/s1

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Potential Energy
Epot(MMFF94)=85.3519 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: 0.021479  Sterimol/B1: 2.97525  Sterimol/B2: 3.92018  Sterimol/B3: 4.29768
  Sterimol/B4: 4.44757  Sterimol/L: 23.9588 
 
 Surface and Volume Properties
  Accessible surface: 704.328  Positive charged surface: 507.596  Negative charged surface: 196.732  Volume: 378.875
  Hydrophobic surface: 566.184  Hydrophilic surface: 138.144
 
 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.