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NANOSIN-ZINC04256752

 MMsINC code: MMs02204935
Type: Neutral
Formula: C24H30N2O6
SMILES:   Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)CC(C)C)C(OC)=O
InChI:   InChI=1/C24H30N2O6/c1-16(2)13-20(26-24(30)32-15-18-7-5-4-6-8-18)22(28)25-21(23(29)31-3)14-17-9-11-19(27)12-10-17/h4-12,16,20-21,27H,13-15H2,1-3H3,(H,25,28)(H,26,30)/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.512 g/mol  logS: -5.21541  SlogP: 3.19997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191418  Sterimol/B1: 2.52355  Sterimol/B2: 2.67727  Sterimol/B3: 8.19804
  Sterimol/B4: 10.1589  Sterimol/L: 17.6004 
 
 Surface and Volume Properties
  Accessible surface: 784.812  Positive charged surface: 515.965  Negative charged surface: 268.848  Volume: 430.875
  Hydrophobic surface: 592.917  Hydrophilic surface: 191.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.