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PUBCHEM-ZINC06043109

 MMsINC code: MMs03509672
Type: Neutral
Formula: C16H29NO3
SMILES:   OC(=O)C1CCCCC1C(=O)NCC(CCCC)CC
InChI:   InChI=1/C16H29NO3/c1-3-5-8-12(4-2)11-17-15(18)13-9-6-7-10-14(13)16(19)20/h12-14H,3-11H2,1-2H3,(H,17,18)(H,19,20)/t12-,13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=16.3508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.412 g/mol  logS: -3.64636  SlogP: 3.21  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123705  Sterimol/B1: 2.26506  Sterimol/B2: 3.60688  Sterimol/B3: 5.87193
  Sterimol/B4: 8.39735  Sterimol/L: 15.6815 
 
 Surface and Volume Properties
  Accessible surface: 575.01  Positive charged surface: 430.443  Negative charged surface: 144.567  Volume: 299.875
  Hydrophobic surface: 430.198  Hydrophilic surface: 144.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03509673
PUBCHEM-ZINC06043109