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PUBCHEM-ZINC03624507

 MMsINC code: MMs03025398
Type: Ionized
Formula: C21H28NO4+
SMILES:   O1CC[NH+](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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.458 g/mol  logS: -3.81738  SlogP: 1.58847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985283  Sterimol/B1: 2.28319  Sterimol/B2: 2.71418  Sterimol/B3: 5.34413
  Sterimol/B4: 9.30869  Sterimol/L: 15.5332 
 
 Surface and Volume Properties
  Accessible surface: 625.319  Positive charged surface: 504.802  Negative charged surface: 120.517  Volume: 370.625
  Hydrophobic surface: 581.206  Hydrophilic surface: 44.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03025397
PUBCHEM-ZINC03624507