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PUBCHEM-ZINC06883318

 MMsINC code: MMs03887393
Type: Neutral
Formula: C15H21NO5
SMILES:   O(CCC(C)C)c1ccc(OCC(=O)NCC(O)=O)cc1
InChI:   InChI=1/C15H21NO5/c1-11(2)7-8-20-12-3-5-13(6-4-12)21-10-14(17)16-9-15(18)19/h3-6,11H,7-10H2,1-2H3,(H,16,17)(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.335 g/mol  logS: -3.21347  SlogP: 1.6911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149011  Sterimol/B1: 2.37469  Sterimol/B2: 2.51526  Sterimol/B3: 3.73337
  Sterimol/B4: 7.01539  Sterimol/L: 20.0627 
 
 Surface and Volume Properties
  Accessible surface: 586.825  Positive charged surface: 389.648  Negative charged surface: 197.178  Volume: 283.875
  Hydrophobic surface: 372.554  Hydrophilic surface: 214.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03887394
PUBCHEM-ZINC06883318