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MAYBRIDGE-ZINC01737954

 MMsINC code: MMs02158113
Type: Neutral
Formula: C8H15NO3
SMILES:   OC(=O)C(NC(=O)C)CCCC
InChI:   InChI=1/C8H15NO3/c1-3-4-5-7(8(11)12)9-6(2)10/h7H,3-5H2,1-2H3,(H,9,10)(H,11,12)/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.5281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.212 g/mol  logS: -1.32573  SlogP: 0.7659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904225  Sterimol/B1: 3.05893  Sterimol/B2: 3.06729  Sterimol/B3: 3.3035
  Sterimol/B4: 6.39579  Sterimol/L: 11.6202 
 
 Surface and Volume Properties
  Accessible surface: 398.608  Positive charged surface: 265.853  Negative charged surface: 132.755  Volume: 172.875
  Hydrophobic surface: 244.136  Hydrophilic surface: 154.472
 
 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


MMs02158114
MAYBRIDGE-ZINC01737954