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NCID-ZINC06002366

 MMsINC code: MMs02514457
Type: Neutral
Formula: C26H32N2O7
SMILES:   O(C(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)Cc1ccccc1)CCC(OCC)=O)CC
InChI:   InChI=1/C26H32N2O7/c1-3-33-23(29)16-15-21(25(31)34-4-2)27-24(30)22(17-19-11-7-5-8-12-19)28-26(32)35-18-20-13-9-6-10-14-20/h5-14,21-22H,3-4,15-18H2,1-2H3,(H,27,30)(H,28,32)/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.549 g/mol  logS: -5.16422  SlogP: 3.18167  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0745658  Sterimol/B1: 2.14986  Sterimol/B2: 2.55064  Sterimol/B3: 7.07684
  Sterimol/B4: 12.6965  Sterimol/L: 20.6232 
 
 Surface and Volume Properties
  Accessible surface: 852.412  Positive charged surface: 551.981  Negative charged surface: 300.431  Volume: 467.875
  Hydrophobic surface: 659.484  Hydrophilic surface: 192.928
 
 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.