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PUBCHEM-ZINC02555355

 MMsINC code: MMs02900366
Type: Neutral
Formula: C21H30NO4+
SMILES:   O1C2C3[N+](C(CC(OC(=O)C(CO)c4ccccc4)C3)C12)(CCCC)C
InChI:   InChI=1/C21H30NO4/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14/h5-9,15-20,23H,3-4,10-13H2,1-2H3/q+1/t15-,16-,17+,18-,19+,20-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.474 g/mol  logS: -3.30451  SlogP: 2.233  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101253  Sterimol/B1: 2.31589  Sterimol/B2: 4.22584  Sterimol/B3: 5.18566
  Sterimol/B4: 6.37967  Sterimol/L: 18.8141 
 
 Surface and Volume Properties
  Accessible surface: 627.915  Positive charged surface: 440.429  Negative charged surface: 187.486  Volume: 360.375
  Hydrophobic surface: 511.016  Hydrophilic surface: 116.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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: no related molecules available.