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CHEMBRIDGE-ZINC02992748

 MMsINC code: MMs00747485
Type: Neutral
Formula: C16H25NO3
SMILES:   O(CC)c1ccccc1C(=O)NCCCOCCCC
InChI:   InChI=1/C16H25NO3/c1-3-5-12-19-13-8-11-17-16(18)14-9-6-7-10-15(14)20-4-2/h6-7,9-10H,3-5,8,11-13H2,1-2H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.38 g/mol  logS: -3.29721  SlogP: 3.0219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110055  Sterimol/B1: 2.37766  Sterimol/B2: 2.38603  Sterimol/B3: 5.23733
  Sterimol/B4: 5.34361  Sterimol/L: 19.9901 
 
 Surface and Volume Properties
  Accessible surface: 612.055  Positive charged surface: 459.581  Negative charged surface: 152.475  Volume: 299.875
  Hydrophobic surface: 521.211  Hydrophilic surface: 90.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.