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NANOSIN-ZINC04257524

 MMsINC code: MMs02205419
Type: Neutral
Formula: C25H26O10
SMILES:   O1C(COc2cc3OC(C)=C(C(=O)c3cc2)c2cc3OCCOc3cc2)C(O)C(O)C(O)C1C
O
InChI:   InChI=1/C25H26O10/c1-12-21(13-2-5-16-18(8-13)32-7-6-31-16)22(27)15-4-3-14(9-17(15)34-12)33-11-20-24(29)25(30)23(28)19(10-26)35-20/h2-5,8-9,19-20,23-26,28-30H,6-7,10-11H2,1H3/t19-,20+,23+,24+,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.473 g/mol  logS: -4.34674  SlogP: 0.6853  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0419512  Sterimol/B1: 2.7201  Sterimol/B2: 2.89941  Sterimol/B3: 5.92237
  Sterimol/B4: 7.23466  Sterimol/L: 22.9256 
 
 Surface and Volume Properties
  Accessible surface: 775.086  Positive charged surface: 536.88  Negative charged surface: 238.207  Volume: 426.875
  Hydrophobic surface: 540.786  Hydrophilic surface: 234.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  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.