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ASINEX-ZINC04381022

 MMsINC code: MMs00328330
Type: Neutral
Formula: C18H19NO6
SMILES:   O1CCCC1COC(=O)C=1C2(O)C(O)(NC=1C)c1c(cccc1)C2=O
InChI:   InChI=1/C18H19NO6/c1-10-14(16(21)25-9-11-5-4-8-24-11)17(22)15(20)12-6-2-3-7-13(12)18(17,23)19-10/h2-3,6-7,11,19,22-23H,4-5,8-9H2,1H3/t11-,17+,18+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.351 g/mol  logS: -3.07036  SlogP: 0.67  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560991  Sterimol/B1: 1.9702  Sterimol/B2: 3.43979  Sterimol/B3: 3.52098
  Sterimol/B4: 9.80272  Sterimol/L: 15.8362 
 
 Surface and Volume Properties
  Accessible surface: 578.861  Positive charged surface: 396.309  Negative charged surface: 182.552  Volume: 310.375
  Hydrophobic surface: 425.959  Hydrophilic surface: 152.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.