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ALFAAESAR-ZINC05227299

 MMsINC code: MMs00025678
Type: Ionized
Formula: C12H14NO8-
SMILES:   O1C(CO)C(O)C(O)C([O-])C1Oc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C12H14NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-4-2-1-3-6(7)13(18)19/h1-4,8-12,14-16H,5H2/q-1/t8-,9-,10-,11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=87.7672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.243 g/mol  logS: -1.65906  SlogP: -0.7883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21607  Sterimol/B1: 3.92662  Sterimol/B2: 4.25593  Sterimol/B3: 4.28698
  Sterimol/B4: 5.66045  Sterimol/L: 11.9951 
 
 Surface and Volume Properties
  Accessible surface: 459.255  Positive charged surface: 236.015  Negative charged surface: 223.24  Volume: 245.125
  Hydrophobic surface: 260.268  Hydrophilic surface: 198.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 0
  Chiral centers: 5
 
 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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Parent related molecule:


MMs00025677
ALFAAESAR-ZINC05227299