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CHEMDIV-ZINC00240297

MMsINC code: MMs00845189

Type: Neutral
Formula: C14H21NO4
SMILES:   O1CCN(CC1)CC(O)COc1cc(OC)ccc1
InChI:   InChI=1/C14H21NO4/c1-17-13-3-2-4-14(9-13)19-11-12(16)10-15-5-7-18-8-6-15/h2-4,9,12,16H,5-8,10-11H2,1H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=91.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.325 g/mol  logS: -1.47247  SlogP: 0.7671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348833  Sterimol/B1: 2.90261  Sterimol/B2: 3.46463  Sterimol/B3: 3.48597
  Sterimol/B4: 4.96733  Sterimol/L: 17.7275 
 
 Surface and Volume Properties
  Accessible surface: 531.578  Positive charged surface: 420.284  Negative charged surface: 111.294  Volume: 264.25
  Hydrophobic surface: 459.115  Hydrophilic surface: 72.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00845190
CHEMDIV-ZINC00240297