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CHEMBRIDGE-ZINC02931693

 MMsINC code: MMs00742070
Type: Neutral
Formula: C16H25NO3
SMILES:   O(CCCCN1CCCC1)c1c(OC)cccc1OC
InChI:   InChI=1/C16H25NO3/c1-18-14-8-7-9-15(19-2)16(14)20-13-6-5-12-17-10-3-4-11-17/h7-9H,3-6,10-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.38 g/mol  logS: -2.38983  SlogP: 2.9586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408478  Sterimol/B1: 2.28515  Sterimol/B2: 2.71761  Sterimol/B3: 4.06006
  Sterimol/B4: 9.52854  Sterimol/L: 16.9487 
 
 Surface and Volume Properties
  Accessible surface: 588.311  Positive charged surface: 493.676  Negative charged surface: 94.6349  Volume: 293.25
  Hydrophobic surface: 568.897  Hydrophilic surface: 19.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00742071
CHEMBRIDGE-ZINC02931693