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PUBCHEM-ZINC03613926

 MMsINC code: MMs03022533
Type: Ionized
Formula: C21H30NO3+
SMILES:   O(c1ccccc1OCC(O)C[NH+](CCC)CCC)c1ccccc1
InChI:   InChI=1/C21H29NO3/c1-3-14-22(15-4-2)16-18(23)17-24-20-12-8-9-13-21(20)25-19-10-6-5-7-11-19/h5-13,18,23H,3-4,14-17H2,1-2H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.475 g/mol  logS: -3.94689  SlogP: 2.9235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758739  Sterimol/B1: 2.21371  Sterimol/B2: 3.08007  Sterimol/B3: 4.73804
  Sterimol/B4: 10.1571  Sterimol/L: 16.0306 
 
 Surface and Volume Properties
  Accessible surface: 686.327  Positive charged surface: 478.941  Negative charged surface: 207.386  Volume: 372.375
  Hydrophobic surface: 606.883  Hydrophilic surface: 79.444
 
 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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Parent related molecule:


MMs03022532
PUBCHEM-ZINC03613926