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PUBCHEM-ZINC05134232

 MMsINC code: MMs03209183
Type: Neutral
Formula: C7H11NO4
SMILES:   OC(=O)C1CC(NCC1)C(O)=O
InChI:   InChI=1/C7H11NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/t4-,5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.168 g/mol  logS: 0.34198  SlogP: -0.4762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276475  Sterimol/B1: 2.89538  Sterimol/B2: 2.97592  Sterimol/B3: 3.56455
  Sterimol/B4: 5.23017  Sterimol/L: 9.62976 
 
 Surface and Volume Properties
  Accessible surface: 333.027  Positive charged surface: 233.483  Negative charged surface: 99.5447  Volume: 149.125
  Hydrophobic surface: 135.762  Hydrophilic surface: 197.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03209184
PUBCHEM-ZINC05134232