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CHEMBRIDGE-ZINC04913216

 MMsINC code: MMs00810889
Type: Neutral
Formula: C22H29NO4
SMILES:   O1C(CN(CC1C)CCOCCOc1cc(Oc2ccccc2)ccc1)C
InChI:   InChI=1/C22H29NO4/c1-18-16-23(17-19(2)26-18)11-12-24-13-14-25-21-9-6-10-22(15-21)27-20-7-4-3-5-8-20/h3-10,15,18-19H,11-14,16-17H2,1-2H3/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.477 g/mol  logS: -4.2044  SlogP: 3.9835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942826  Sterimol/B1: 4.04273  Sterimol/B2: 4.62418  Sterimol/B3: 4.86631
  Sterimol/B4: 5.22395  Sterimol/L: 19.8342 
 
 Surface and Volume Properties
  Accessible surface: 703.306  Positive charged surface: 500.774  Negative charged surface: 202.531  Volume: 380.625
  Hydrophobic surface: 643.185  Hydrophilic surface: 60.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00810890
CHEMBRIDGE-ZINC04913216