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PUBCHEM-ZINC06018616

 MMsINC code: MMs03494235
Type: Neutral
Formula: C18H23NO5
SMILES:   O(C)c1cc(ccc1OC)CCNCC(O)c1cc(O)c(O)cc1
InChI:   InChI=1/C18H23NO5/c1-23-17-6-3-12(9-18(17)24-2)7-8-19-11-16(22)13-4-5-14(20)15(21)10-13/h3-6,9-10,16,19-22H,7-8,11H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.384 g/mol  logS: -2.12907  SlogP: 2.07617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071864  Sterimol/B1: 2.35281  Sterimol/B2: 2.68486  Sterimol/B3: 5.5084
  Sterimol/B4: 7.19945  Sterimol/L: 18.9138 
 
 Surface and Volume Properties
  Accessible surface: 635.765  Positive charged surface: 465.508  Negative charged surface: 170.256  Volume: 323.75
  Hydrophobic surface: 464.048  Hydrophilic surface: 171.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03494236
PUBCHEM-ZINC06018616