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ACROSORGANICS-ZINC00156395

 MMsINC code: MMs00005414
Type: Neutral
Formula: C11H13NO4
SMILES:   Oc1ccc(cc1)CC(NC(=O)C)C(O)=O
InChI:   InChI=1/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.228 g/mol  logS: -1.23373  SlogP: 0.52397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131337  Sterimol/B1: 2.08731  Sterimol/B2: 3.19341  Sterimol/B3: 3.70331
  Sterimol/B4: 7.55006  Sterimol/L: 12.1001 
 
 Surface and Volume Properties
  Accessible surface: 435.433  Positive charged surface: 254.242  Negative charged surface: 181.191  Volume: 207.875
  Hydrophobic surface: 256.328  Hydrophilic surface: 179.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00005415
ACROSORGANICS-ZINC00156395