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PUBCHEM-ZINC03649870

 MMsINC code: MMs03033629
Type: Ionized
Formula: C10H12NO5-
SMILES:   OC1C=CC(C=C1)(CC([NH3+])C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)/p-1/t6-,7-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=32.3548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.208 g/mol  logS: -0.56084  SlogP: -4.0399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230347  Sterimol/B1: 2.48193  Sterimol/B2: 3.01036  Sterimol/B3: 5.13201
  Sterimol/B4: 5.44902  Sterimol/L: 11.4069 
 
 Surface and Volume Properties
  Accessible surface: 385.084  Positive charged surface: 216.854  Negative charged surface: 168.231  Volume: 194.875
  Hydrophobic surface: 129.358  Hydrophilic surface: 255.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 1
  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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Parent related molecule:


MMs03033628
PUBCHEM-ZINC03649870