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NIH-ZINC04118715

 MMsINC code: MMs02532477
Type: Neutral
Formula: C23H27NO7
SMILES:   O(CC)c1cc(ccc1O)C1N(C)C(=O)c2c(cc(OCC)c(OCC)c2)C1C(O)=O
InChI:   InChI=1/C23H27NO7/c1-5-29-17-10-13(8-9-16(17)25)21-20(23(27)28)14-11-18(30-6-2)19(31-7-3)12-15(14)22(26)24(21)4/h8-12,20-21,25H,5-7H2,1-4H3,(H,27,28)/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.469 g/mol  logS: -4.01801  SlogP: 3.6789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192257  Sterimol/B1: 4.59491  Sterimol/B2: 5.57638  Sterimol/B3: 5.61395
  Sterimol/B4: 7.33128  Sterimol/L: 17.5098 
 
 Surface and Volume Properties
  Accessible surface: 711.21  Positive charged surface: 515.849  Negative charged surface: 195.361  Volume: 399.125
  Hydrophobic surface: 488.633  Hydrophilic surface: 222.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs02532478
NIH-ZINC04118715