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CHEMDIV-ZINC00214837

 MMsINC code: MMs00841486
Type: Neutral
Formula: C12H13NO5
SMILES:   OC(=O)Cc1ccc(NC(=O)CCC(O)=O)cc1
InChI:   InChI=1/C12H13NO5/c14-10(5-6-11(15)16)13-9-3-1-8(2-4-9)7-12(17)18/h1-4H,5-7H2,(H,13,14)(H,15,16)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.238 g/mol  logS: -1.37752  SlogP: 1.11697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312203  Sterimol/B1: 2.52073  Sterimol/B2: 2.7645  Sterimol/B3: 3.49535
  Sterimol/B4: 5.17783  Sterimol/L: 17.2202 
 
 Surface and Volume Properties
  Accessible surface: 480.19  Positive charged surface: 299.8  Negative charged surface: 180.39  Volume: 223.75
  Hydrophobic surface: 242.663  Hydrophilic surface: 237.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs00841487
CHEMDIV-ZINC00214837