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AURORAFEINCHEMIE-ZINC04729113

 MMsINC code: MMs00470455
Type: Ionized
Formula: C23H32NO3+
SMILES:   O1CC[NH+](CC1)CC(C(O)c1ccc(OCCCC)cc1)c1ccccc1
InChI:   InChI=1/C23H31NO3/c1-2-3-15-27-21-11-9-20(10-12-21)23(25)22(19-7-5-4-6-8-19)18-24-13-16-26-17-14-24/h4-12,22-23,25H,2-3,13-18H2,1H3/p+1/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.513 g/mol  logS: -4.11939  SlogP: 2.6933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777084  Sterimol/B1: 3.79624  Sterimol/B2: 4.53089  Sterimol/B3: 5.29963
  Sterimol/B4: 5.54935  Sterimol/L: 19.83 
 
 Surface and Volume Properties
  Accessible surface: 694.425  Positive charged surface: 516.379  Negative charged surface: 178.046  Volume: 396.125
  Hydrophobic surface: 608.033  Hydrophilic surface: 86.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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MMs00470454
AURORAFEINCHEMIE-ZINC04729113