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ENAMINE-ZINC03181391

MMsINC code: MMs01297770

Type: Neutral
Formula: C14H21NO4
SMILES:   O(CC)c1c(OCC)cc(cc1OCC)C(=O)NC
InChI:   InChI=1/C14H21NO4/c1-5-17-11-8-10(14(16)15-4)9-12(18-6-2)13(11)19-7-3/h8-9H,5-7H2,1-4H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=63.1253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.325 g/mol  logS: -2.66378  SlogP: 2.2423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445483  Sterimol/B1: 2.50116  Sterimol/B2: 2.56693  Sterimol/B3: 3.09992
  Sterimol/B4: 9.45226  Sterimol/L: 13.2396 
 
 Surface and Volume Properties
  Accessible surface: 549.331  Positive charged surface: 421.417  Negative charged surface: 127.914  Volume: 268.75
  Hydrophobic surface: 419.034  Hydrophilic surface: 130.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.