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CHEMDIV-ZINC00174780

 MMsINC code: MMs00835645
Type: Ionized
Formula: C10H10NO4-
SMILES:   O(C(=O)c1nc(ccc1)C(=O)[O-])C(C)C
InChI:   InChI=1/C10H11NO4/c1-6(2)15-10(14)8-5-3-4-7(11-8)9(12)13/h3-6H,1-2H3,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.193 g/mol  logS: -1.69858  SlogP: 0.0103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645666  Sterimol/B1: 2.46005  Sterimol/B2: 3.83565  Sterimol/B3: 4.08636
  Sterimol/B4: 5.4861  Sterimol/L: 11.9755 
 
 Surface and Volume Properties
  Accessible surface: 423.193  Positive charged surface: 232.121  Negative charged surface: 191.072  Volume: 190.75
  Hydrophobic surface: 242.132  Hydrophilic surface: 181.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00835644
CHEMDIV-ZINC00174780