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IFLAB-ZINC03881208

 MMsINC code: MMs02006240
Type: Neutral
Formula: C12H21NO5
SMILES:   O1CCN(CC1)C(CC(OCC)=O)C(OCC)=O
InChI:   InChI=1/C12H21NO5/c1-3-17-11(14)9-10(12(15)18-4-2)13-5-7-16-8-6-13/h10H,3-9H2,1-2H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=64.8566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.302 g/mol  logS: -1.13259  SlogP: 0.2035  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0610956  Sterimol/B1: 2.50312  Sterimol/B2: 2.77859  Sterimol/B3: 3.30653
  Sterimol/B4: 8.72337  Sterimol/L: 13.9669 
 
 Surface and Volume Properties
  Accessible surface: 508.215  Positive charged surface: 405.509  Negative charged surface: 102.706  Volume: 253.375
  Hydrophobic surface: 397.845  Hydrophilic surface: 110.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.