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PUBCHEM-ZINC06887898

 MMsINC code: MMs03891059
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.348 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: 0.157869  Sterimol/B1: 2.53524  Sterimol/B2: 4.6628  Sterimol/B3: 5.83261
  Sterimol/B4: 6.19812  Sterimol/L: 14.3085 
 
 Surface and Volume Properties
  Accessible surface: 549.616  Positive charged surface: 399.148  Negative charged surface: 150.468  Volume: 289.125
  Hydrophobic surface: 455.606  Hydrophilic surface: 94.01
 
 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.