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NCID-ZINC05706997

 MMsINC code: MMs02487830
Type: Neutral
Formula: C23H27NO7
SMILES:   O(C)C1=CC=C2C(=CC1=O)C(N(C(=O)CO)C)CCc1c2c(OC)c(OC)c(OC)c1
InChI:   InChI=1/C23H27NO7/c1-24(20(27)12-25)16-8-6-13-10-19(29-3)22(30-4)23(31-5)21(13)14-7-9-18(28-2)17(26)11-15(14)16/h7,9-11,16,25H,6,8,12H2,1-5H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=217.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.469 g/mol  logS: -3.8625  SlogP: 1.90067  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.292123  Sterimol/B1: 2.26689  Sterimol/B2: 4.00445  Sterimol/B3: 5.57688
  Sterimol/B4: 10.0301  Sterimol/L: 14.8189 
 
 Surface and Volume Properties
  Accessible surface: 647.432  Positive charged surface: 520.445  Negative charged surface: 126.988  Volume: 397.875
  Hydrophobic surface: 508.074  Hydrophilic surface: 139.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.