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PUBCHEM-ZINC05197913

 MMsINC code: MMs03223327
Type: Neutral
Formula: C12H23NO4
SMILES:   O1CC(NC(CC(C)C)C(O)=O)C(O)(CC1)C
InChI:   InChI=1/C12H23NO4/c1-8(2)6-9(11(14)15)13-10-7-17-5-4-12(10,3)16/h8-10,13,16H,4-7H2,1-3H3,(H,14,15)/t9-,10+,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.319 g/mol  logS: -1.53066  SlogP: 0.6152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194822  Sterimol/B1: 2.65791  Sterimol/B2: 2.668  Sterimol/B3: 4.66766
  Sterimol/B4: 6.76006  Sterimol/L: 12.2582 
 
 Surface and Volume Properties
  Accessible surface: 456.886  Positive charged surface: 337.226  Negative charged surface: 119.66  Volume: 246.75
  Hydrophobic surface: 273.735  Hydrophilic surface: 183.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.