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CHEMBRIDGE-ZINC03003831

 MMsINC code: MMs00751723
Type: Neutral
Formula: C19H31NO3
SMILES:   O(CCOCCN1CC(CC(C1)C)C)c1ccccc1OCC
InChI:   InChI=1/C19H31NO3/c1-4-22-18-7-5-6-8-19(18)23-12-11-21-10-9-20-14-16(2)13-17(3)15-20/h5-8,16-17H,4,9-15H2,1-3H3/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.461 g/mol  logS: -3.01107  SlogP: 3.4586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160651  Sterimol/B1: 2.24716  Sterimol/B2: 4.18796  Sterimol/B3: 5.29854
  Sterimol/B4: 8.37264  Sterimol/L: 15.1514 
 
 Surface and Volume Properties
  Accessible surface: 651.051  Positive charged surface: 507.319  Negative charged surface: 143.732  Volume: 345.125
  Hydrophobic surface: 578.834  Hydrophilic surface: 72.217
 
 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


MMs00751724
CHEMBRIDGE-ZINC03003831