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ENAMINE-ZINC03387332

 MMsINC code: MMs01411471
Type: Neutral
Formula: C17H23NO4
SMILES:   O1CCCC1CNC(=O)COC(=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C17H23NO4/c1-12(2)13-5-7-14(8-6-13)17(20)22-11-16(19)18-10-15-4-3-9-21-15/h5-8,12,15H,3-4,9-11H2,1-2H3,(H,18,19)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.374 g/mol  logS: -4.13856  SlogP: 2.262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266464  Sterimol/B1: 2.3718  Sterimol/B2: 2.48784  Sterimol/B3: 4.87069
  Sterimol/B4: 5.73958  Sterimol/L: 19.7779 
 
 Surface and Volume Properties
  Accessible surface: 606.994  Positive charged surface: 429.172  Negative charged surface: 177.822  Volume: 303.875
  Hydrophobic surface: 466.456  Hydrophilic surface: 140.538
 
 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.