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ENAMINE-ZINC00123384

 MMsINC code: MMs01224551
Type: Neutral
Formula: C22H24NO3+
SMILES:   O1c2c(ccc(O)c2C[NH+]2CCCCC2C)C(=CC1=O)c1ccccc1
InChI:   InChI=1/C22H23NO3/c1-15-7-5-6-12-23(15)14-19-20(24)11-10-17-18(13-21(25)26-22(17)19)16-8-3-2-4-9-16/h2-4,8-11,13,15,24H,5-7,12,14H2,1H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.438 g/mol  logS: -5.11496  SlogP: 2.78389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12943  Sterimol/B1: 2.1366  Sterimol/B2: 4.24775  Sterimol/B3: 6.46334
  Sterimol/B4: 6.83689  Sterimol/L: 16.548 
 
 Surface and Volume Properties
  Accessible surface: 602.238  Positive charged surface: 396.322  Negative charged surface: 205.916  Volume: 352.875
  Hydrophobic surface: 488.528  Hydrophilic surface: 113.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01224552
ENAMINE-ZINC00123384