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CHEMBRIDGE-ZINC02838875

 MMsINC code: MMs00723679
Type: Neutral
Formula: C17H27NO3
SMILES:   O(CCCN1CCCCCC1)c1c(OC)cccc1OC
InChI:   InChI=1/C17H27NO3/c1-19-15-9-7-10-16(20-2)17(15)21-14-8-13-18-11-5-3-4-6-12-18/h7,9-10H,3-6,8,11-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.407 g/mol  logS: -2.5916  SlogP: 3.3487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599322  Sterimol/B1: 2.35023  Sterimol/B2: 3.52556  Sterimol/B3: 3.84481
  Sterimol/B4: 9.47558  Sterimol/L: 16.7276 
 
 Surface and Volume Properties
  Accessible surface: 589.947  Positive charged surface: 492.299  Negative charged surface: 97.6475  Volume: 307.625
  Hydrophobic surface: 573.877  Hydrophilic surface: 16.07
 
 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


MMs00723680
CHEMBRIDGE-ZINC02838875