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CHEMBRIDGE-ZINC02987022

MMsINC code: MMs00746400

Type: Neutral
Formula: C18H21ClO3
SMILES:   Clc1ccc(cc1OCCCOc1cc(OCC)ccc1)C
InChI:   InChI=1/C18H21ClO3/c1-3-20-15-6-4-7-16(13-15)21-10-5-11-22-18-12-14(2)8-9-17(18)19/h4,6-9,12-13H,3,5,10-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=73.8539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.816 g/mol  logS: -5.06755  SlogP: 4.89502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00760603  Sterimol/B1: 2.37549  Sterimol/B2: 2.5155  Sterimol/B3: 4.99986
  Sterimol/B4: 5.12513  Sterimol/L: 20.6463 
 
 Surface and Volume Properties
  Accessible surface: 633.424  Positive charged surface: 384.475  Negative charged surface: 248.948  Volume: 313.875
  Hydrophobic surface: 594.766  Hydrophilic surface: 38.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.