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NCID-ZINC04886890

 MMsINC code: MMs02412310
Type: Neutral
Formula: C14H27NO2
SMILES:   O(C(=O)C1CCCCC1C)CCN(CC)CC
InChI:   InChI=1/C14H27NO2/c1-4-15(5-2)10-11-17-14(16)13-9-7-6-8-12(13)3/h12-13H,4-11H2,1-3H3/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.375 g/mol  logS: -2.92076  SlogP: 2.6977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158464  Sterimol/B1: 2.12743  Sterimol/B2: 3.12196  Sterimol/B3: 5.32601
  Sterimol/B4: 6.23187  Sterimol/L: 13.2088 
 
 Surface and Volume Properties
  Accessible surface: 500.819  Positive charged surface: 394.817  Negative charged surface: 106.001  Volume: 268.875
  Hydrophobic surface: 416.698  Hydrophilic surface: 84.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02412311
NCID-ZINC04886890