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COMGENEX-ZINC06727723

 MMsINC code: MMs01195926
Type: Neutral
Formula: C16H25NO4
SMILES:   O1CC(N(C(=O)C2CCCC2)C12CCC(CC2)C)C(O)=O
InChI:   InChI=1/C16H25NO4/c1-11-6-8-16(9-7-11)17(13(10-21-16)15(19)20)14(18)12-4-2-3-5-12/h11-13H,2-10H2,1H3,(H,19,20)/t11-,13-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=151.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.379 g/mol  logS: -3.32606  SlogP: 2.395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247715  Sterimol/B1: 2.22144  Sterimol/B2: 3.24205  Sterimol/B3: 4.5324
  Sterimol/B4: 8.50313  Sterimol/L: 11.2222 
 
 Surface and Volume Properties
  Accessible surface: 487.72  Positive charged surface: 359.058  Negative charged surface: 128.662  Volume: 284.375
  Hydrophobic surface: 371.23  Hydrophilic surface: 116.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01195927
COMGENEX-ZINC06727723