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PUBCHEM-ZINC06042508

 MMsINC code: MMs03509266
Type: Ionized
Formula: C15H24NO3-
SMILES:   O=C(NC(CCCCC)C)C1CC=CCC1C(=O)[O-]
InChI:   InChI=1/C15H25NO3/c1-3-4-5-8-11(2)16-14(17)12-9-6-7-10-13(12)15(18)19/h6-7,11-13H,3-5,8-10H2,1-2H3,(H,16,17)(H,18,19)/p-1/t11-,12+,13-/m0/s1

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Potential Energy
Epot(MMFF94)=-9.69555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.361 g/mol  logS: -2.35271  SlogP: 1.4037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115637  Sterimol/B1: 3.09411  Sterimol/B2: 4.13926  Sterimol/B3: 4.85322
  Sterimol/B4: 6.4578  Sterimol/L: 15.4571 
 
 Surface and Volume Properties
  Accessible surface: 524.116  Positive charged surface: 365.405  Negative charged surface: 158.711  Volume: 278.625
  Hydrophobic surface: 371.626  Hydrophilic surface: 152.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03509265
PUBCHEM-ZINC06042508