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ENAMINE-ZINC06082923

 MMsINC code: MMs01653232
Type: Neutral
Formula: C23H32NO3+
SMILES:   O(CC(O)C[NH+](Cc1ccccc1O)C1CCCCC1)c1ccccc1C
InChI:   InChI=1/C23H31NO3/c1-18-9-5-8-14-23(18)27-17-21(25)16-24(20-11-3-2-4-12-20)15-19-10-6-7-13-22(19)26/h5-10,13-14,20-21,25-26H,2-4,11-12,15-17H2,1H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.513 g/mol  logS: -4.14378  SlogP: 3.12452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109775  Sterimol/B1: 2.1618  Sterimol/B2: 5.25711  Sterimol/B3: 5.78386
  Sterimol/B4: 6.25271  Sterimol/L: 18.3954 
 
 Surface and Volume Properties
  Accessible surface: 674.919  Positive charged surface: 475.461  Negative charged surface: 199.457  Volume: 394.25
  Hydrophobic surface: 615.292  Hydrophilic surface: 59.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01653233
ENAMINE-ZINC06082923