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ENAMINE-ZINC06228307

 MMsINC code: MMs01659961
Type: Tautomer
Formula: C16H25NO3
SMILES:   O1CCCC1COCC(O)CNCCc1ccccc1
InChI:   InChI=1/C16H25NO3/c18-15(12-19-13-16-7-4-10-20-16)11-17-9-8-14-5-2-1-3-6-14/h1-3,5-6,15-18H,4,7-13H2/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.38 g/mol  logS: -1.82197  SlogP: 1.37517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308424  Sterimol/B1: 2.32597  Sterimol/B2: 3.60626  Sterimol/B3: 3.88383
  Sterimol/B4: 4.2097  Sterimol/L: 20.4755 
 
 Surface and Volume Properties
  Accessible surface: 601.391  Positive charged surface: 449.72  Negative charged surface: 151.67  Volume: 293.5
  Hydrophobic surface: 522.447  Hydrophilic surface: 78.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01659960
ENAMINE-ZINC06228307