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PUBCHEM-ZINC03639383

 MMsINC code: MMs03030826
Type: Neutral
Formula: C18H25NO4
SMILES:   O(C(=O)C(CO)(CO)c1ccccc1)C1CC2N(C(C1)CC2)C
InChI:   InChI=1/C18H25NO4/c1-19-14-7-8-15(19)10-16(9-14)23-17(22)18(11-20,12-21)13-5-3-2-4-6-13/h2-6,14-16,20-21H,7-12H2,1H3/t14-,15+,16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.401 g/mol  logS: -2.17477  SlogP: 1.0774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132852  Sterimol/B1: 4.23271  Sterimol/B2: 4.31244  Sterimol/B3: 4.53737
  Sterimol/B4: 4.78624  Sterimol/L: 15.3924 
 
 Surface and Volume Properties
  Accessible surface: 552.966  Positive charged surface: 428.216  Negative charged surface: 124.75  Volume: 312.375
  Hydrophobic surface: 463.335  Hydrophilic surface: 89.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03030827
PUBCHEM-ZINC03639383