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PUBCHEM-ZINC06641755

 MMsINC code: MMs03833127
Type: Neutral
Formula: C19H28N2O4
SMILES:   O(C)c1cc(ccc1O)C1N(CCC2(O)C1CCCC2)CCC(=O)N
InChI:   InChI=1/C19H28N2O4/c1-25-16-12-13(5-6-15(16)22)18-14-4-2-3-8-19(14,24)9-11-21(18)10-7-17(20)23/h5-6,12,14,18,22,24H,2-4,7-11H2,1H3,(H2,20,23)/t14-,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.443 g/mol  logS: -2.59901  SlogP: 2.0398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228769  Sterimol/B1: 2.21657  Sterimol/B2: 2.76217  Sterimol/B3: 5.90139
  Sterimol/B4: 9.73632  Sterimol/L: 13.3556 
 
 Surface and Volume Properties
  Accessible surface: 576.384  Positive charged surface: 438.551  Negative charged surface: 137.833  Volume: 335.125
  Hydrophobic surface: 374.032  Hydrophilic surface: 202.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03833128
PUBCHEM-ZINC06641755