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NCID-ZINC05706421

 MMsINC code: MMs02487088
Type: Neutral
Formula: C20H32N4O12
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(=O)N(N=O)CCN(CCO)C)C1O
C(=O)C
InChI:   InChI=1/C20H32N4O12/c1-11(26)32-10-15-17(33-12(2)27)18(34-13(3)28)16(19(36-15)35-14(4)29)21-20(30)24(22-31)7-6-23(5)8-9-25/h15-19,25H,6-10H2,1-5H3,(H,21,30)/t15-,16-,17-,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.492 g/mol  logS: -1.56736  SlogP: -1.3134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111483  Sterimol/B1: 2.13511  Sterimol/B2: 4.76679  Sterimol/B3: 5.29017
  Sterimol/B4: 10.4468  Sterimol/L: 18.9889 
 
 Surface and Volume Properties
  Accessible surface: 825.654  Positive charged surface: 535.38  Negative charged surface: 290.274  Volume: 454.875
  Hydrophobic surface: 618.298  Hydrophilic surface: 207.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02487089
NCID-ZINC05706421