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AURORAFEINCHEMIE-ZINC02146591

 MMsINC code: MMs00451550
Type: Neutral
Formula: C19H23NO6
SMILES:   O1c2c(ccc(OCC(=O)NC(C(CC)C)C(O)=O)c2)C(=CC1=O)CC
InChI:   InChI=1/C19H23NO6/c1-4-11(3)18(19(23)24)20-16(21)10-25-13-6-7-14-12(5-2)8-17(22)26-15(14)9-13/h6-9,11,18H,4-5,10H2,1-3H3,(H,20,21)(H,23,24)/t11-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9226 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: 0.0340963  Sterimol/B1: 2.53164  Sterimol/B2: 3.16719  Sterimol/B3: 4.71653
  Sterimol/B4: 6.96855  Sterimol/L: 19.4594 
 
 Surface and Volume Properties
  Accessible surface: 627.439  Positive charged surface: 388.921  Negative charged surface: 238.518  Volume: 336.375
  Hydrophobic surface: 380.674  Hydrophilic surface: 246.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00451551
AURORAFEINCHEMIE-ZINC02146591