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IFLAB-ZINC03881204

 MMsINC code: MMs02006233
Type: Ionized
Formula: C11H20NO4+
SMILES:   O(C(=O)C([NH+]1CCCCC1)CC(OC)=O)C
InChI:   InChI=1/C11H19NO4/c1-15-10(13)8-9(11(14)16-2)12-6-4-3-5-7-12/h9H,3-8H2,1-2H3/p+1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=15.1739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.284 g/mol  logS: -0.91645  SlogP: -0.8401  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.182384  Sterimol/B1: 2.20869  Sterimol/B2: 2.72616  Sterimol/B3: 4.3664
  Sterimol/B4: 8.65859  Sterimol/L: 11.2674 
 
 Surface and Volume Properties
  Accessible surface: 464.512  Positive charged surface: 389.539  Negative charged surface: 74.9724  Volume: 228
  Hydrophobic surface: 404.802  Hydrophilic surface: 59.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02006232
IFLAB-ZINC03881204