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CHEMDIV-ZINC04270638

 MMsINC code: MMs00932946
Type: Neutral
Formula: C21H30N2O7
SMILES:   O(Cc1ccccc1)C(=O)NC(CCC(OC)=O)C(=O)NC(CC(C)C)C(OC)=O
InChI:   InChI=1/C21H30N2O7/c1-14(2)12-17(20(26)29-4)22-19(25)16(10-11-18(24)28-3)23-21(27)30-13-15-8-6-5-7-9-15/h5-9,14,16-17H,10-13H2,1-4H3,(H,22,25)(H,23,27)/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.478 g/mol  logS: -4.23985  SlogP: 2.2049  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0935675  Sterimol/B1: 2.27084  Sterimol/B2: 5.00499  Sterimol/B3: 7.54928
  Sterimol/B4: 9.196  Sterimol/L: 19.2811 
 
 Surface and Volume Properties
  Accessible surface: 777.346  Positive charged surface: 548.14  Negative charged surface: 229.206  Volume: 408.625
  Hydrophobic surface: 583.979  Hydrophilic surface: 193.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.