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PUBCHEM-ZINC06214182

 MMsINC code: MMs03617204
Type: Neutral
Formula: C17H23NO4
SMILES:   O(C)c1ccc(cc1)\C=C/C(=O)NC(CC(C)C)C(OC)=O
InChI:   InChI=1/C17H23NO4/c1-12(2)11-15(17(20)22-4)18-16(19)10-7-13-5-8-14(21-3)9-6-13/h5-10,12,15H,11H2,1-4H3,(H,18,19)/b10-7-/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.374 g/mol  logS: -4.0548  SlogP: 2.4123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263818  Sterimol/B1: 2.52284  Sterimol/B2: 4.6703  Sterimol/B3: 5.32628
  Sterimol/B4: 7.87437  Sterimol/L: 13.5305 
 
 Surface and Volume Properties
  Accessible surface: 585.63  Positive charged surface: 423.217  Negative charged surface: 162.413  Volume: 307.75
  Hydrophobic surface: 486.056  Hydrophilic surface: 99.574
 
 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.