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CHEMDIV-ZINC00174780

 MMsINC code: MMs00835644
Type: Neutral
Formula: C10H11NO4
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.201 g/mol  logS: -1.43813  SlogP: 1.345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630883  Sterimol/B1: 2.48971  Sterimol/B2: 4.01874  Sterimol/B3: 4.14438
  Sterimol/B4: 5.56315  Sterimol/L: 12.2708 
 
 Surface and Volume Properties
  Accessible surface: 430.555  Positive charged surface: 253.766  Negative charged surface: 176.789  Volume: 193.125
  Hydrophobic surface: 229.144  Hydrophilic surface: 201.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00835645
CHEMDIV-ZINC00174780