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ACROSORGANICS-ZINC00058130

 MMsINC code: MMs00003551
Type: Neutral
Formula: C8H13NO3
SMILES:   OC(=O)C1CCN(CC1)C(=O)C
InChI:   InChI=1/C8H13NO3/c1-6(10)9-4-2-7(3-5-9)8(11)12/h7H,2-5H2,1H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.0438 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: 0.118288  Sterimol/B1: 2.47174  Sterimol/B2: 2.80846  Sterimol/B3: 3.67171
  Sterimol/B4: 4.66361  Sterimol/L: 11.6672 
 
 Surface and Volume Properties
  Accessible surface: 356.059  Positive charged surface: 248.673  Negative charged surface: 107.386  Volume: 162.25
  Hydrophobic surface: 225.885  Hydrophilic surface: 130.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00003552
ACROSORGANICS-ZINC00058130