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NCID-ZINC01687925

 MMsINC code: MMs02320557
Type: Neutral
Formula: C12H23NO3
SMILES:   O(C(=O)CCC)CCN(C(=O)CCC)CC
InChI:   InChI=1/C12H23NO3/c1-4-7-11(14)13(6-3)9-10-16-12(15)8-5-2/h4-10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.5335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.32 g/mol  logS: -1.8412  SlogP: 1.9783  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132369  Sterimol/B1: 2.17504  Sterimol/B2: 4.03727  Sterimol/B3: 4.23928
  Sterimol/B4: 6.87115  Sterimol/L: 15.3383 
 
 Surface and Volume Properties
  Accessible surface: 509.609  Positive charged surface: 384.014  Negative charged surface: 125.595  Volume: 248.5
  Hydrophobic surface: 383.437  Hydrophilic surface: 126.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.