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IFLAB-ZINC04279114

 MMsINC code: MMs02035269
Type: Neutral
Formula: C16H27NO3
SMILES:   O(CCOCC(O)CNC(C)C)c1ccc(cc1)CC
InChI:   InChI=1/C16H27NO3/c1-4-14-5-7-16(8-6-14)20-10-9-19-12-15(18)11-17-13(2)3/h5-8,13,15,17-18H,4,9-12H2,1-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.396 g/mol  logS: -2.78586  SlogP: 2.00327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327876  Sterimol/B1: 3.02254  Sterimol/B2: 3.2727  Sterimol/B3: 4.14804
  Sterimol/B4: 5.19367  Sterimol/L: 20.7752 
 
 Surface and Volume Properties
  Accessible surface: 618.055  Positive charged surface: 454.496  Negative charged surface: 163.558  Volume: 303.875
  Hydrophobic surface: 490.117  Hydrophilic surface: 127.938
 
 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


MMs02035270
IFLAB-ZINC04279114