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IBS-ZINC00493006

 MMsINC code: MMs01738833
Type: Neutral
Formula: C13H17NO4
SMILES:   O(CC(C)C)c1ccc(cc1)C(=O)NCC(O)=O
InChI:   InChI=1/C13H17NO4/c1-9(2)8-18-11-5-3-10(4-6-11)13(17)14-7-12(15)16/h3-6,9H,7-8H2,1-2H3,(H,14,17)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.282 g/mol  logS: -2.30798  SlogP: 1.5358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221815  Sterimol/B1: 2.37679  Sterimol/B2: 2.39761  Sterimol/B3: 3.69775
  Sterimol/B4: 6.33213  Sterimol/L: 16.7651 
 
 Surface and Volume Properties
  Accessible surface: 504.253  Positive charged surface: 322.004  Negative charged surface: 182.249  Volume: 242.625
  Hydrophobic surface: 307.691  Hydrophilic surface: 196.562
 
 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


MMs01738834
IBS-ZINC00493006