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AURORAFEINCHEMIE-ZINC04041949

 MMsINC code: MMs00464091
Type: Ionized
Formula: C18H20NO6-
SMILES:   O1c2c(ccc(OCC(=O)NC(C(C)C)C(=O)[O-])c2)C(C)=C(C)C1=O
InChI:   InChI=1/C18H21NO6/c1-9(2)16(17(21)22)19-15(20)8-24-12-5-6-13-10(3)11(4)18(23)25-14(13)7-12/h5-7,9,16H,8H2,1-4H3,(H,19,20)(H,21,22)/p-1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.359 g/mol  logS: -4.32834  SlogP: 0.6685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358729  Sterimol/B1: 2.36961  Sterimol/B2: 3.5088  Sterimol/B3: 4.09855
  Sterimol/B4: 6.53532  Sterimol/L: 18.3807 
 
 Surface and Volume Properties
  Accessible surface: 610.928  Positive charged surface: 352.306  Negative charged surface: 258.622  Volume: 323.625
  Hydrophobic surface: 395.172  Hydrophilic surface: 215.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00464090
AURORAFEINCHEMIE-ZINC04041949