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PUBCHEM-ZINC03870320

 MMsINC code: MMs03079467
Type: Neutral
Formula: C7H11NO4
SMILES:   OC(=O)C1CCCNC1C(O)=O
InChI:   InChI=1/C7H11NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/t4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=22.3541 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: 0.159408  Sterimol/B1: 2.65975  Sterimol/B2: 3.22357  Sterimol/B3: 3.76204
  Sterimol/B4: 4.74058  Sterimol/L: 9.29524 
 
 Surface and Volume Properties
  Accessible surface: 333.841  Positive charged surface: 238.763  Negative charged surface: 95.0787  Volume: 152.375
  Hydrophobic surface: 152.313  Hydrophilic surface: 181.528
 
 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


MMs03079468
PUBCHEM-ZINC03870320