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PUBCHEM-ZINC02011851

 MMsINC code: MMs02849729
Type: Neutral
Formula: C19H27NO5
SMILES:   O(C)c1cc(ccc1OC)C(O)(C(C)=C)C(OC1CCN(CC1)C)=O
InChI:   InChI=1/C19H27NO5/c1-13(2)19(22,14-6-7-16(23-4)17(12-14)24-5)18(21)25-15-8-10-20(3)11-9-15/h6-7,12,15,22H,1,8-11H2,2-5H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.427 g/mol  logS: -2.62828  SlogP: 2.4164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166854  Sterimol/B1: 2.50031  Sterimol/B2: 4.68307  Sterimol/B3: 6.12629
  Sterimol/B4: 7.27147  Sterimol/L: 17.7004 
 
 Surface and Volume Properties
  Accessible surface: 619.601  Positive charged surface: 490.965  Negative charged surface: 128.636  Volume: 346
  Hydrophobic surface: 527.992  Hydrophilic surface: 91.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02849730
PUBCHEM-ZINC02011851