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PUBCHEM-ZINC02041992

 MMsINC code: MMs02863347
Type: Neutral
Formula: C7H13NO4
SMILES:   OC(=O)CC(N)CCCC(O)=O
InChI:   InChI=1/C7H13NO4/c8-5(4-7(11)12)2-1-3-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-4.65365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.184 g/mol  logS: 0.55904  SlogP: 0.0433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607721  Sterimol/B1: 2.54474  Sterimol/B2: 3.13732  Sterimol/B3: 3.19461
  Sterimol/B4: 3.32949  Sterimol/L: 14.0063 
 
 Surface and Volume Properties
  Accessible surface: 374.593  Positive charged surface: 254.4  Negative charged surface: 120.193  Volume: 160.75
  Hydrophobic surface: 140.176  Hydrophilic surface: 234.417
 
 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


MMs02863348
PUBCHEM-ZINC02041992