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PUBCHEM-ZINC00483083

 MMsINC code: MMs02690821
Type: Ionized
Formula: C15H24NO3-
SMILES:   O=C(NC1CCCCCC1)C1CCCCC1C(=O)[O-]
InChI:   InChI=1/C15H25NO3/c17-14(16-11-7-3-1-2-4-8-11)12-9-5-6-10-13(12)15(18)19/h11-13H,1-10H2,(H,16,17)(H,18,19)/p-1/t12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=20.2009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.361 g/mol  logS: -3.10154  SlogP: 1.3817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0975383  Sterimol/B1: 2.37155  Sterimol/B2: 3.40009  Sterimol/B3: 4.56679
  Sterimol/B4: 5.76184  Sterimol/L: 13.7516 
 
 Surface and Volume Properties
  Accessible surface: 501.301  Positive charged surface: 369.773  Negative charged surface: 131.528  Volume: 270.875
  Hydrophobic surface: 400.492  Hydrophilic surface: 100.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02690820
PUBCHEM-ZINC00483083