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CHEMBLOCK-ZINC00141576

MMsINC code: MMs00501767

Type: Neutral
Formula: C14H21NO4
SMILES:   O(CC)c1cc(ccc1OCC)C(CC(O)=O)CN
InChI:   InChI=1/C14H21NO4/c1-3-18-12-6-5-10(7-13(12)19-4-2)11(9-15)8-14(16)17/h5-7,11H,3-4,8-9,15H2,1-2H3,(H,16,17)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=52.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.325 g/mol  logS: -1.61877  SlogP: 2.001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186545  Sterimol/B1: 2.5128  Sterimol/B2: 3.96066  Sterimol/B3: 5.40852
  Sterimol/B4: 8.73718  Sterimol/L: 13.5627 
 
 Surface and Volume Properties
  Accessible surface: 533.83  Positive charged surface: 399.753  Negative charged surface: 134.076  Volume: 266.75
  Hydrophobic surface: 332.116  Hydrophilic surface: 201.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.