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CHEMBRIDGE-ZINC04892433

 MMsINC code: MMs00809036
Type: Neutral
Formula: C12H15NO4
SMILES:   Oc1ccccc1C(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C12H15NO4/c1-7(2)10(12(16)17)13-11(15)8-5-3-4-6-9(8)14/h3-7,10,14H,1-2H3,(H,13,15)(H,16,17)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.255 g/mol  logS: -1.89565  SlogP: 1.2312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761971  Sterimol/B1: 2.35613  Sterimol/B2: 4.09917  Sterimol/B3: 4.31063
  Sterimol/B4: 4.70396  Sterimol/L: 13.3436 
 
 Surface and Volume Properties
  Accessible surface: 447.251  Positive charged surface: 270.669  Negative charged surface: 176.582  Volume: 221.375
  Hydrophobic surface: 268.086  Hydrophilic surface: 179.165
 
 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


MMs00809037
CHEMBRIDGE-ZINC04892433