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CHEMBRIDGE-ZINC02822295

 MMsINC code: MMs00719191
Type: Neutral
Formula: C17H29NO2
SMILES:   O(CCOCCNC(CC)C)c1cc(cc(C)c1C)C
InChI:   InChI=1/C17H29NO2/c1-6-15(4)18-7-8-19-9-10-20-17-12-13(2)11-14(3)16(17)5/h11-12,15,18H,6-10H2,1-5H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.424 g/mol  logS: -3.30934  SlogP: 3.39536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155056  Sterimol/B1: 2.1773  Sterimol/B2: 3.55756  Sterimol/B3: 6.07824
  Sterimol/B4: 7.15931  Sterimol/L: 16.0846 
 
 Surface and Volume Properties
  Accessible surface: 619.974  Positive charged surface: 464.251  Negative charged surface: 155.723  Volume: 315
  Hydrophobic surface: 564.619  Hydrophilic surface: 55.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00719192
CHEMBRIDGE-ZINC02822295