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SIAL-ZINC04799557

 MMsINC code: MMs03925851
Type: Neutral
Formula: C13H23NO4
SMILES:   O(C)C1CCCC(NC(=O)C(C)(C)C)C1C(O)=O
InChI:   InChI=1/C13H23NO4/c1-13(2,3)12(17)14-8-6-5-7-9(18-4)10(8)11(15)16/h8-10H,5-7H2,1-4H3,(H,14,17)(H,15,16)/t8-,9+,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.33 g/mol  logS: -1.02489  SlogP: 1.417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885549  Sterimol/B1: 2.44  Sterimol/B2: 4.52724  Sterimol/B3: 4.6068
  Sterimol/B4: 5.38854  Sterimol/L: 14.083 
 
 Surface and Volume Properties
  Accessible surface: 483.288  Positive charged surface: 361.086  Negative charged surface: 122.202  Volume: 258.875
  Hydrophobic surface: 336.639  Hydrophilic surface: 146.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03925852
SIAL-ZINC04799557