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CHEMBRIDGE-ZINC03003226

 MMsINC code: MMs00751133
Type: Neutral
Formula: C16H25NO3
SMILES:   O1C(CN(CC1C)CCOCCOc1ccccc1)C
InChI:   InChI=1/C16H25NO3/c1-14-12-17(13-15(2)20-14)8-9-18-10-11-19-16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.38 g/mol  logS: -2.42169  SlogP: 2.1912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130125  Sterimol/B1: 2.12968  Sterimol/B2: 4.64429  Sterimol/B3: 4.82907
  Sterimol/B4: 5.73308  Sterimol/L: 16.1211 
 
 Surface and Volume Properties
  Accessible surface: 572.71  Positive charged surface: 428.393  Negative charged surface: 144.317  Volume: 294
  Hydrophobic surface: 512.596  Hydrophilic surface: 60.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00751134
CHEMBRIDGE-ZINC03003226