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PUBCHEM-ZINC04654832

 MMsINC code: MMs03147396
Type: Neutral
Formula: C8H13NO5
SMILES:   OC(=O)C(NC(=O)C)CCCC(O)=O
InChI:   InChI=1/C8H13NO5/c1-5(10)9-6(8(13)14)3-2-4-7(11)12/h6H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.1863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.194 g/mol  logS: -0.04761  SlogP: -0.1694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770398  Sterimol/B1: 2.15959  Sterimol/B2: 2.69423  Sterimol/B3: 3.40386
  Sterimol/B4: 7.62288  Sterimol/L: 12.2058 
 
 Surface and Volume Properties
  Accessible surface: 415.085  Positive charged surface: 258.076  Negative charged surface: 157.009  Volume: 184.125
  Hydrophobic surface: 182.747  Hydrophilic surface: 232.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03147397
PUBCHEM-ZINC04654832