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NCID-ZINC05641916

 MMsINC code: MMs02482602
Type: Neutral
Formula: C23H25NO7
SMILES:   O(C)C1=CC=C2C(=CC1=O)C(NC(=O)C)CCc1c2c(OC(=O)C)c(OC)c(OC)c1
InChI:   InChI=1/C23H25NO7/c1-12(25)24-17-8-6-14-10-20(29-4)22(30-5)23(31-13(2)26)21(14)15-7-9-19(28-3)18(27)11-16(15)17/h7,9-11,17H,6,8H2,1-5H3,(H,24,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.453 g/mol  logS: -4.48153  SlogP: 2.50277  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.288755  Sterimol/B1: 2.44669  Sterimol/B2: 2.96024  Sterimol/B3: 6.62674
  Sterimol/B4: 9.3373  Sterimol/L: 14.9653 
 
 Surface and Volume Properties
  Accessible surface: 668.308  Positive charged surface: 498.221  Negative charged surface: 170.087  Volume: 392.375
  Hydrophobic surface: 551.368  Hydrophilic surface: 116.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.