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IFLAB-ZINC03881252

 MMsINC code: MMs02006301
Type: Neutral
Formula: C10H19NO4
SMILES:   O(C(=O)C(N(CC)CC)CC(OC)=O)C
InChI:   InChI=1/C10H19NO4/c1-5-11(6-2)8(10(13)15-4)7-9(12)14-3/h8H,5-7H2,1-4H3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=60.6073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.265 g/mol  logS: -0.84111  SlogP: 0.4329  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.315315  Sterimol/B1: 2.03664  Sterimol/B2: 2.90153  Sterimol/B3: 6.61988
  Sterimol/B4: 6.79978  Sterimol/L: 12.3855 
 
 Surface and Volume Properties
  Accessible surface: 451.84  Positive charged surface: 363.323  Negative charged surface: 88.5169  Volume: 219
  Hydrophobic surface: 357.922  Hydrophilic surface: 93.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02006302
IFLAB-ZINC03881252