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IBS-ZINC03881254

 MMsINC code: MMs01871203
Type: Ionized
Formula: C10H18NO4+
SMILES:   O(C(=O)C([NH+]1CCCC1)CC(OC)=O)C
InChI:   InChI=1/C10H17NO4/c1-14-9(12)7-8(10(13)15-2)11-5-3-4-6-11/h8H,3-7H2,1-2H3/p+1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=21.1846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.257 g/mol  logS: -0.71468  SlogP: -1.2302  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.088589  Sterimol/B1: 2.45458  Sterimol/B2: 2.99274  Sterimol/B3: 3.28152
  Sterimol/B4: 7.12043  Sterimol/L: 12.6687 
 
 Surface and Volume Properties
  Accessible surface: 442.866  Positive charged surface: 365.056  Negative charged surface: 77.8097  Volume: 214.5
  Hydrophobic surface: 360.021  Hydrophilic surface: 82.845
 
 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:


MMs01871202
IBS-ZINC03881254