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PUBCHEM-ZINC03624507

 MMsINC code: MMs03025397
Type: Neutral
Formula: C21H27NO4
SMILES:   O1CCN(CC1)CCOc1c(OC)cc(cc1OC)Cc1ccccc1
InChI:   InChI=1/C21H27NO4/c1-23-19-15-18(14-17-6-4-3-5-7-17)16-20(24-2)21(19)26-13-10-22-8-11-25-12-9-22/h3-7,15-16H,8-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.45 g/mol  logS: -3.84177  SlogP: 3.00557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877062  Sterimol/B1: 2.19035  Sterimol/B2: 2.72558  Sterimol/B3: 5.20509
  Sterimol/B4: 9.31873  Sterimol/L: 16.6248 
 
 Surface and Volume Properties
  Accessible surface: 640.838  Positive charged surface: 514.511  Negative charged surface: 126.328  Volume: 362.5
  Hydrophobic surface: 614.597  Hydrophilic surface: 26.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs03025398
PUBCHEM-ZINC03624507