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ASINEX-ZINC00434432

MMsINC code: MMs00134728

Type: Neutral
Formula: C16H17NO5
SMILES:   O(C(=O)c1ccc(NC(=O)C2CC=CCC2C(O)=O)cc1)C
InChI:   InChI=1/C16H17NO5/c1-22-16(21)10-6-8-11(9-7-10)17-14(18)12-4-2-3-5-13(12)15(19)20/h2-3,6-9,12-13H,4-5H2,1H3,(H,17,18)(H,19,20)/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=64.8563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.314 g/mol  logS: -1.896  SlogP: 2.0787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443282  Sterimol/B1: 3.00972  Sterimol/B2: 3.58881  Sterimol/B3: 4.32805
  Sterimol/B4: 5.15889  Sterimol/L: 17.5518 
 
 Surface and Volume Properties
  Accessible surface: 537.357  Positive charged surface: 361.079  Negative charged surface: 176.278  Volume: 279.875
  Hydrophobic surface: 366.18  Hydrophilic surface: 171.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00134729
ASINEX-ZINC00434432