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IBS-ZINC04733113

MMsINC code: MMs01890726

Type: Neutral
Formula: C17H19NO4
SMILES:   O=C1\C(=C\Nc2ccccc2)\C(=O)CC(C)(C)C1C(OC)=O
InChI:   InChI=1/C17H19NO4/c1-17(2)9-13(19)12(15(20)14(17)16(21)22-3)10-18-11-7-5-4-6-8-11/h4-8,10,14,18H,9H2,1-3H3/b12-10-/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=91.4101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.342 g/mol  logS: -3.55382  SlogP: 2.3397  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107081  Sterimol/B1: 2.81602  Sterimol/B2: 2.82077  Sterimol/B3: 4.43174
  Sterimol/B4: 7.72914  Sterimol/L: 15.2171 
 
 Surface and Volume Properties
  Accessible surface: 535.4  Positive charged surface: 322.523  Negative charged surface: 212.878  Volume: 289.375
  Hydrophobic surface: 419.908  Hydrophilic surface: 115.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.