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CHEMBRIDGE-ZINC02822957

MMsINC code: MMs00719590

Type: Neutral
Formula: C17H29NO2
SMILES:   O(CCOCCNC(CC)C)c1cc(ccc1)C(C)C
InChI:   InChI=1/C17H29NO2/c1-5-15(4)18-9-10-19-11-12-20-17-8-6-7-16(13-17)14(2)3/h6-8,13-15,18H,5,9-12H2,1-4H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=60.3706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.424 g/mol  logS: -3.70539  SlogP: 3.5935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070766  Sterimol/B1: 3.45327  Sterimol/B2: 4.56539  Sterimol/B3: 4.80795
  Sterimol/B4: 5.28309  Sterimol/L: 17.7497 
 
 Surface and Volume Properties
  Accessible surface: 621.06  Positive charged surface: 469.534  Negative charged surface: 151.526  Volume: 312.875
  Hydrophobic surface: 524.113  Hydrophilic surface: 96.947
 
 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


MMs00719591
CHEMBRIDGE-ZINC02822957