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PUBCHEM-ZINC05950467

 MMsINC code: MMs03457157
Type: Neutral
Formula: C21H30N2O5
SMILES:   O1N(C(Cc2ccccc2)C(OC)=O)C12CCCCC2NC(OC(C)(C)C)=O
InChI:   InChI=1/C21H30N2O5/c1-20(2,3)27-19(25)22-17-12-8-9-13-21(17)23(28-21)16(18(24)26-4)14-15-10-6-5-7-11-15/h5-7,10-11,16-17H,8-9,12-14H2,1-4H3,(H,22,25)/t16-,17-,21-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.48 g/mol  logS: -4.13533  SlogP: 3.18147  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109806  Sterimol/B1: 2.78094  Sterimol/B2: 4.7274  Sterimol/B3: 5.93057
  Sterimol/B4: 6.79852  Sterimol/L: 16.0157 
 
 Surface and Volume Properties
  Accessible surface: 649.389  Positive charged surface: 445.967  Negative charged surface: 203.423  Volume: 383.375
  Hydrophobic surface: 548.561  Hydrophilic surface: 100.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.