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MICROSOURCE-ZINC02008786

 MMsINC code: MMs02187898
Type: Neutral
Formula: C10H15NO4
SMILES:   OC(=O)C1NCC(C(C)=C)C1CC(O)=O
InChI:   InChI=1/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.233 g/mol  logS: -0.35281  SlogP: 0.326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256719  Sterimol/B1: 2.91222  Sterimol/B2: 3.15986  Sterimol/B3: 4.00935
  Sterimol/B4: 5.81953  Sterimol/L: 10.333 
 
 Surface and Volume Properties
  Accessible surface: 383.395  Positive charged surface: 249.062  Negative charged surface: 134.333  Volume: 195.625
  Hydrophobic surface: 179.396  Hydrophilic surface: 203.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02187899
MICROSOURCE-ZINC02008786