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AURORAFEINCHEMIE-ZINC04061494

 MMsINC code: MMs00464862
Type: Neutral
Formula: C20H29NO5
SMILES:   O(C)c1cc(OC)ccc1C1N(CCC2(O)C1CCCC2)C(OCC)=O
InChI:   InChI=1/C20H29NO5/c1-4-26-19(22)21-12-11-20(23)10-6-5-7-16(20)18(21)15-9-8-14(24-2)13-17(15)25-3/h8-9,13,16,18,23H,4-7,10-12H2,1-3H3/t16-,18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.454 g/mol  logS: -3.42358  SlogP: 3.6239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251024  Sterimol/B1: 2.18391  Sterimol/B2: 4.29766  Sterimol/B3: 4.57001
  Sterimol/B4: 9.68034  Sterimol/L: 14.5972 
 
 Surface and Volume Properties
  Accessible surface: 616.347  Positive charged surface: 498.703  Negative charged surface: 117.644  Volume: 354.375
  Hydrophobic surface: 534.636  Hydrophilic surface: 81.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.