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AURORAFEINCHEMIE-ZINC03399045

 MMsINC code: MMs00456183
Type: Neutral
Formula: C16H21NO4
SMILES:   O(C)c1ccc(cc1)\C=C\C(=O)NC(C(C)C)C(OC)=O
InChI:   InChI=1/C16H21NO4/c1-11(2)15(16(19)21-4)17-14(18)10-7-12-5-8-13(20-3)9-6-12/h5-11,15H,1-4H3,(H,17,18)/b10-7+/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.347 g/mol  logS: -3.22613  SlogP: 2.0222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342937  Sterimol/B1: 2.62749  Sterimol/B2: 3.04139  Sterimol/B3: 3.66614
  Sterimol/B4: 5.76278  Sterimol/L: 18.3966 
 
 Surface and Volume Properties
  Accessible surface: 563.825  Positive charged surface: 390.645  Negative charged surface: 173.18  Volume: 290.875
  Hydrophobic surface: 454.096  Hydrophilic surface: 109.729
 
 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.