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AURORAFEINCHEMIE-ZINC02095351

 MMsINC code: MMs00449628
Type: Neutral
Formula: C19H23NO6
SMILES:   O1c2c(ccc(OCC(=O)NC(C(C)C)C(O)=O)c2)C(=CC1=O)CCC
InChI:   InChI=1/C19H23NO6/c1-4-5-12-8-17(22)26-15-9-13(6-7-14(12)15)25-10-16(21)20-18(11(2)3)19(23)24/h6-9,11,18H,4-5,10H2,1-3H3,(H,20,21)(H,23,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.394 g/mol  logS: -5.08138  SlogP: 2.3933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439434  Sterimol/B1: 2.10624  Sterimol/B2: 3.65607  Sterimol/B3: 4.51502
  Sterimol/B4: 8.49774  Sterimol/L: 18.4398 
 
 Surface and Volume Properties
  Accessible surface: 635.153  Positive charged surface: 394.3  Negative charged surface: 240.853  Volume: 338.875
  Hydrophobic surface: 383.759  Hydrophilic surface: 251.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00449629
AURORAFEINCHEMIE-ZINC02095351