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SIAL-ZINC03091236

 MMsINC code: MMs03915003
Type: Ionized
Formula: C10H12NO4-
SMILES:   O(C(=O)CC(n1cccc1)CC(=O)[O-])C
InChI:   InChI=1/C10H13NO4/c1-15-10(14)7-8(6-9(12)13)11-4-2-3-5-11/h2-5,8H,6-7H2,1H3,(H,12,13)/p-1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=0.790698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.209 g/mol  logS: -0.15041  SlogP: -0.1722  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.214371  Sterimol/B1: 3.51688  Sterimol/B2: 3.6534  Sterimol/B3: 3.85861
  Sterimol/B4: 5.46932  Sterimol/L: 12.0568 
 
 Surface and Volume Properties
  Accessible surface: 408.857  Positive charged surface: 240.705  Negative charged surface: 168.152  Volume: 198.5
  Hydrophobic surface: 264.495  Hydrophilic surface: 144.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03915002
SIAL-ZINC03091236