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PUBCHEM-ZINC05050878

 MMsINC code: MMs03193994
Type: Neutral
Formula: C17H25NO3
SMILES:   O(CC(O)CNC1CCCC1)c1ccc(cc1)C(=O)CC
InChI:   InChI=1/C17H25NO3/c1-2-17(20)13-7-9-16(10-8-13)21-12-15(19)11-18-14-5-3-4-6-14/h7-10,14-15,18-19H,2-6,11-12H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.391 g/mol  logS: -2.46962  SlogP: 2.5512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247986  Sterimol/B1: 2.542  Sterimol/B2: 3.37995  Sterimol/B3: 3.61439
  Sterimol/B4: 6.26052  Sterimol/L: 19.6072 
 
 Surface and Volume Properties
  Accessible surface: 594.479  Positive charged surface: 424.829  Negative charged surface: 169.651  Volume: 303.75
  Hydrophobic surface: 483.578  Hydrophilic surface: 110.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03193995
PUBCHEM-ZINC05050878