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NANOSIN-ZINC04257883

 MMsINC code: MMs02205556
Type: Neutral
Formula: C25H29NO9
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(=O)C)C1OCc1cc2c(cc1)cc
cc2
InChI:   InChI=1/C25H29NO9/c1-14(27)26-22-24(34-17(4)30)23(33-16(3)29)21(13-31-15(2)28)35-25(22)32-12-18-9-10-19-7-5-6-8-20(19)11-18/h5-11,21-25H,12-13H2,1-4H3,(H,26,27)/t21-,22-,23+,24-,25-/m0/s1

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Potential Energy
Epot(MMFF94)=101.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.505 g/mol  logS: -4.97769  SlogP: 2.2789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11484  Sterimol/B1: 2.46066  Sterimol/B2: 3.68066  Sterimol/B3: 5.47529
  Sterimol/B4: 12.3833  Sterimol/L: 17.8346 
 
 Surface and Volume Properties
  Accessible surface: 815.908  Positive charged surface: 491.64  Negative charged surface: 312.856  Volume: 449.875
  Hydrophobic surface: 669.069  Hydrophilic surface: 146.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.