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NCID-ZINC04821821

 MMsINC code: MMs02409472
Type: Neutral
Formula: C20H30N2O7
SMILES:   O(C(OCC)CNc1ccc(cc1)C(=O)NC(CCC(OC)=O)C(OC)=O)CC
InChI:   InChI=1/C20H30N2O7/c1-5-28-18(29-6-2)13-21-15-9-7-14(8-10-15)19(24)22-16(20(25)27-4)11-12-17(23)26-3/h7-10,16,18,21H,5-6,11-13H2,1-4H3,(H,22,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.467 g/mol  logS: -3.04793  SlogP: 1.7222  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0479885  Sterimol/B1: 2.72252  Sterimol/B2: 4.04418  Sterimol/B3: 5.45201
  Sterimol/B4: 9.52134  Sterimol/L: 19.286 
 
 Surface and Volume Properties
  Accessible surface: 779.206  Positive charged surface: 575.83  Negative charged surface: 203.376  Volume: 399
  Hydrophobic surface: 603.134  Hydrophilic surface: 176.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.