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PUBCHEM-ZINC06292456

 MMsINC code: MMs03659891
Type: Neutral
Formula: C15H25NO3
SMILES:   OC(C(N)CC1CCCCC1)CC(CC#C)C(O)=O
InChI:   InChI=1/C15H25NO3/c1-2-6-12(15(18)19)10-14(17)13(16)9-11-7-4-3-5-8-11/h1,11-14,17H,3-10,16H2,(H,18,19)/t12-,13+,14-/m0/s1

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Potential Energy
Epot(MMFF94)=32.2237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.369 g/mol  logS: -2.83706  SlogP: 1.75921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066897  Sterimol/B1: 2.077  Sterimol/B2: 2.81735  Sterimol/B3: 4.43232
  Sterimol/B4: 6.13068  Sterimol/L: 16.5401 
 
 Surface and Volume Properties
  Accessible surface: 536.233  Positive charged surface: 359.077  Negative charged surface: 177.155  Volume: 281.75
  Hydrophobic surface: 362.767  Hydrophilic surface: 173.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: no related molecules available.