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CHEMBRIDGE-ZINC02880216

 MMsINC code: MMs00733333
Type: Neutral
Formula: C17H21NO3
SMILES:   O(c1cc(OCCNCC(O)C)ccc1)c1ccccc1
InChI:   InChI=1/C17H21NO3/c1-14(19)13-18-10-11-20-16-8-5-9-17(12-16)21-15-6-3-2-4-7-15/h2-9,12,14,18-19H,10-11,13H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.359 g/mol  logS: -3.10958  SlogP: 2.8281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740787  Sterimol/B1: 2.53525  Sterimol/B2: 3.45862  Sterimol/B3: 4.34175
  Sterimol/B4: 7.84179  Sterimol/L: 16.7597 
 
 Surface and Volume Properties
  Accessible surface: 587.417  Positive charged surface: 396.67  Negative charged surface: 190.748  Volume: 294.25
  Hydrophobic surface: 502.806  Hydrophilic surface: 84.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00733334
CHEMBRIDGE-ZINC02880216