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ENAMINE-ZINC02616986

 MMsINC code: MMs01253034
Type: Neutral
Formula: C17H23NO4
SMILES:   O(C)c1ccc(cc1)\C=C\C(=O)NC(C(CC)C)C(OC)=O
InChI:   InChI=1/C17H23NO4/c1-5-12(2)16(17(20)22-4)18-15(19)11-8-13-6-9-14(21-3)10-7-13/h6-12,16H,5H2,1-4H3,(H,18,19)/b11-8+/t12-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.374 g/mol  logS: -3.74135  SlogP: 2.4123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628167  Sterimol/B1: 2.43726  Sterimol/B2: 2.99834  Sterimol/B3: 4.78631
  Sterimol/B4: 7.73361  Sterimol/L: 18.0898 
 
 Surface and Volume Properties
  Accessible surface: 583.396  Positive charged surface: 407.998  Negative charged surface: 175.398  Volume: 307
  Hydrophobic surface: 481.776  Hydrophilic surface: 101.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.