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PUBCHEM-ZINC03613926

 MMsINC code: MMs03022532
Type: Neutral
Formula: C21H29NO3
SMILES:   O(c1ccccc1OCC(O)CN(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/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.467 g/mol  logS: -3.97128  SlogP: 4.3406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648184  Sterimol/B1: 2.22399  Sterimol/B2: 2.49325  Sterimol/B3: 5.32262
  Sterimol/B4: 9.47164  Sterimol/L: 18.6881 
 
 Surface and Volume Properties
  Accessible surface: 685.702  Positive charged surface: 465.018  Negative charged surface: 220.684  Volume: 364
  Hydrophobic surface: 597.541  Hydrophilic surface: 88.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs03022533
PUBCHEM-ZINC03613926