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AURORAFEINCHEMIE-ZINC02140317

 MMsINC code: MMs00451453
Type: Neutral
Formula: C19H23NO6
SMILES:   O1c2c(ccc(OCC(=O)NC(CC(C)C)C(O)=O)c2)C(C)=C(C)C1=O
InChI:   InChI=1/C19H23NO6/c1-10(2)7-15(18(22)23)20-17(21)9-25-13-5-6-14-11(3)12(4)19(24)26-16(14)8-13/h5-6,8,10,15H,7,9H2,1-4H3,(H,20,21)(H,22,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.394 g/mol  logS: -4.89656  SlogP: 2.3933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486905  Sterimol/B1: 2.8869  Sterimol/B2: 2.90074  Sterimol/B3: 5.22484
  Sterimol/B4: 6.44139  Sterimol/L: 18.9531 
 
 Surface and Volume Properties
  Accessible surface: 639.19  Positive charged surface: 388.133  Negative charged surface: 251.057  Volume: 338.125
  Hydrophobic surface: 407.994  Hydrophilic surface: 231.196
 
 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


MMs00451454
AURORAFEINCHEMIE-ZINC02140317