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CHEMSTAR-ZINC04525377

 MMsINC code: MMs01114960
Type: Neutral
Formula: C23H31NO2
SMILES:   O(CCC)c1ccc(cc1)C(O)(CCN1CCCCC1)c1ccccc1
InChI:   InChI=1/C23H31NO2/c1-2-19-26-22-13-11-21(12-14-22)23(25,20-9-5-3-6-10-20)15-18-24-16-7-4-8-17-24/h3,5-6,9-14,25H,2,4,7-8,15-19H2,1H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.506 g/mol  logS: -4.35697  SlogP: 4.8988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104996  Sterimol/B1: 2.82819  Sterimol/B2: 3.96339  Sterimol/B3: 5.16422
  Sterimol/B4: 9.36391  Sterimol/L: 18.2008 
 
 Surface and Volume Properties
  Accessible surface: 664.987  Positive charged surface: 478.088  Negative charged surface: 186.899  Volume: 377.875
  Hydrophobic surface: 607.31  Hydrophilic surface: 57.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01114961
CHEMSTAR-ZINC04525377