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CHEMBLOCK-ZINC02601572

 MMsINC code: MMs00533209
Type: Neutral
Formula: C14H25NO3
SMILES:   OC(=O)C(NC(=O)C1CCC(CC1)C)CC(C)C
InChI:   InChI=1/C14H25NO3/c1-9(2)8-12(14(17)18)15-13(16)11-6-4-10(3)5-7-11/h9-12H,4-8H2,1-3H3,(H,15,16)(H,17,18)/t10-,11+,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.358 g/mol  logS: -3.68811  SlogP: 2.4282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125099  Sterimol/B1: 3.19936  Sterimol/B2: 3.94472  Sterimol/B3: 4.30681
  Sterimol/B4: 5.33568  Sterimol/L: 13.9385 
 
 Surface and Volume Properties
  Accessible surface: 493.392  Positive charged surface: 360.677  Negative charged surface: 132.715  Volume: 266.5
  Hydrophobic surface: 337.155  Hydrophilic surface: 156.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00533210
CHEMBLOCK-ZINC02601572