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CHEMBRIDGE-ZINC02901381

 MMsINC code: MMs00739107
Type: Neutral
Formula: C13H17NO3
SMILES:   OC(=O)c1ccc(N(C(=O)C)CCCC)cc1
InChI:   InChI=1/C13H17NO3/c1-3-4-9-14(10(2)15)12-7-5-11(6-8-12)13(16)17/h5-8H,3-4,9H2,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.283 g/mol  logS: -2.50194  SlogP: 2.5378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696713  Sterimol/B1: 2.14964  Sterimol/B2: 2.22159  Sterimol/B3: 4.00126
  Sterimol/B4: 7.75223  Sterimol/L: 13.4228 
 
 Surface and Volume Properties
  Accessible surface: 465.074  Positive charged surface: 290.381  Negative charged surface: 174.693  Volume: 236.25
  Hydrophobic surface: 311.602  Hydrophilic surface: 153.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00739108
CHEMBRIDGE-ZINC02901381