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CHEMBLOCK-ZINC02275368

 MMsINC code: MMs00530919
Type: Neutral
Formula: C13H17NO4
SMILES:   O(CC)c1ccccc1C(=O)NCCCC(O)=O
InChI:   InChI=1/C13H17NO4/c1-2-18-11-7-4-3-6-10(11)13(17)14-9-5-8-12(15)16/h3-4,6-7H,2,5,8-9H2,1H3,(H,14,17)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.282 g/mol  logS: -1.98813  SlogP: 1.6799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147095  Sterimol/B1: 1.969  Sterimol/B2: 2.37749  Sterimol/B3: 2.37964
  Sterimol/B4: 8.50775  Sterimol/L: 16.1794 
 
 Surface and Volume Properties
  Accessible surface: 507.604  Positive charged surface: 339.913  Negative charged surface: 167.691  Volume: 244.75
  Hydrophobic surface: 347.412  Hydrophilic surface: 160.192
 
 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


MMs00530920
CHEMBLOCK-ZINC02275368