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NCID-ZINC05004726

 MMsINC code: MMs02426951
Type: Neutral
Formula: C11H20N2O3
SMILES:   O=C1NC(CCCCC(C(O)=O)C)C(N1)C
InChI:   InChI=1/C11H20N2O3/c1-7(10(14)15)5-3-4-6-9-8(2)12-11(16)13-9/h7-9H,3-6H2,1-2H3,(H,14,15)(H2,12,13,16)/t7-,8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=9.92841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.292 g/mol  logS: -1.28044  SlogP: 1.3374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503482  Sterimol/B1: 2.10952  Sterimol/B2: 2.63204  Sterimol/B3: 3.63191
  Sterimol/B4: 5.99735  Sterimol/L: 15.0012 
 
 Surface and Volume Properties
  Accessible surface: 466.309  Positive charged surface: 330.639  Negative charged surface: 135.67  Volume: 226.75
  Hydrophobic surface: 229.032  Hydrophilic surface: 237.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02426952
NCID-ZINC05004726