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ENAMINE-ZINC00532711

 MMsINC code: MMs01232708
Type: Neutral
Formula: C11H13NO4
SMILES:   O(CC)c1ccc(cc1)C(=O)NCC(O)=O
InChI:   InChI=1/C11H13NO4/c1-2-16-9-5-3-8(4-6-9)11(15)12-7-10(13)14/h3-6H,2,7H2,1H3,(H,12,15)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.228 g/mol  logS: -1.90444  SlogP: 0.8997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112432  Sterimol/B1: 2.37453  Sterimol/B2: 2.3762  Sterimol/B3: 3.07016
  Sterimol/B4: 5.37904  Sterimol/L: 15.6024 
 
 Surface and Volume Properties
  Accessible surface: 453.146  Positive charged surface: 282.241  Negative charged surface: 170.905  Volume: 207.875
  Hydrophobic surface: 271.741  Hydrophilic surface: 181.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01232709
ENAMINE-ZINC00532711