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APOLLO-ZINC01456920

 MMsINC code: MMs00049250
Type: Ionized
Formula: C11H16NO3-
SMILES:   O=C(NC1CC1)C1CCCCC1C(=O)[O-]
InChI:   InChI=1/C11H17NO3/c13-10(12-7-5-6-7)8-3-1-2-4-9(8)11(14)15/h7-9H,1-6H2,(H,12,13)(H,14,15)/p-1/t8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=1.6782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.253 g/mol  logS: -1.66756  SlogP: -0.1787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785413  Sterimol/B1: 2.57664  Sterimol/B2: 2.72782  Sterimol/B3: 3.49279
  Sterimol/B4: 6.33597  Sterimol/L: 12.5581 
 
 Surface and Volume Properties
  Accessible surface: 415.339  Positive charged surface: 278.865  Negative charged surface: 136.475  Volume: 205.75
  Hydrophobic surface: 281.44  Hydrophilic surface: 133.899
 
 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:


MMs00049249
APOLLO-ZINC01456920