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CHEMBRIDGE-ZINC02822224

 MMsINC code: MMs00719138
Type: Neutral
Formula: C18H29NO3
SMILES:   O(CCOCCN1CC(CC(C1)C)C)c1cc(OC)ccc1
InChI:   InChI=1/C18H29NO3/c1-15-11-16(2)14-19(13-15)7-8-21-9-10-22-18-6-4-5-17(12-18)20-3/h4-6,12,15-16H,7-11,13-14H2,1-3H3/t15-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.434 g/mol  logS: -2.68386  SlogP: 3.0685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983438  Sterimol/B1: 2.49185  Sterimol/B2: 3.53813  Sterimol/B3: 6.03602
  Sterimol/B4: 6.68889  Sterimol/L: 17.2744 
 
 Surface and Volume Properties
  Accessible surface: 635.743  Positive charged surface: 507.779  Negative charged surface: 127.964  Volume: 326.875
  Hydrophobic surface: 575.53  Hydrophilic surface: 60.213
 
 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


MMs00719139
CHEMBRIDGE-ZINC02822224