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ACROSORGANICS-ZINC00156683

 MMsINC code: MMs00005478
Type: Neutral
Formula: C12H15NO5
SMILES:   O(Cc1ccccc1)C(=O)NC(C(O)C)C(O)=O
InChI:   InChI=1/C12H15NO5/c1-8(14)10(11(15)16)13-12(17)18-7-9-5-3-2-4-6-9/h2-6,8,10,14H,7H2,1H3,(H,13,17)(H,15,16)/t8-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.254 g/mol  logS: -1.72834  SlogP: 1.0132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071227  Sterimol/B1: 2.19155  Sterimol/B2: 3.44495  Sterimol/B3: 3.61529
  Sterimol/B4: 6.49045  Sterimol/L: 14.3774 
 
 Surface and Volume Properties
  Accessible surface: 490.722  Positive charged surface: 289.935  Negative charged surface: 200.787  Volume: 234.875
  Hydrophobic surface: 298.055  Hydrophilic surface: 192.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00005479
ACROSORGANICS-ZINC00156683