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ENAMINE-ZINC04218540

 MMsINC code: MMs01535503
Type: Neutral
Formula: C8H13NO3
SMILES:   OC(=O)C1CCCN(C1)C(=O)C
InChI:   InChI=1/C8H13NO3/c1-6(10)9-4-2-3-7(5-9)8(11)12/h7H,2-5H2,1H3,(H,11,12)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.59276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.196 g/mol  logS: 0.03082  SlogP: 0.3295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106236  Sterimol/B1: 2.70407  Sterimol/B2: 3.26272  Sterimol/B3: 3.45908
  Sterimol/B4: 5.08471  Sterimol/L: 10.9032 
 
 Surface and Volume Properties
  Accessible surface: 355.711  Positive charged surface: 247.155  Negative charged surface: 108.556  Volume: 163.25
  Hydrophobic surface: 225.702  Hydrophilic surface: 130.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01535504
ENAMINE-ZINC04218540