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ENAMINE-ZINC06937417

 MMsINC code: MMs01713825
Type: Neutral
Formula: C18H29NO5
SMILES:   O1CCCC1COCC(O)CNCCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C18H29NO5/c1-21-17-6-5-14(10-18(17)22-2)7-8-19-11-15(20)12-23-13-16-4-3-9-24-16/h5-6,10,15-16,19-20H,3-4,7-9,11-13H2,1-2H3/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.432 g/mol  logS: -1.92273  SlogP: 1.39237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286034  Sterimol/B1: 2.29754  Sterimol/B2: 2.31808  Sterimol/B3: 4.68403
  Sterimol/B4: 7.25228  Sterimol/L: 22.3957 
 
 Surface and Volume Properties
  Accessible surface: 688.032  Positive charged surface: 569.774  Negative charged surface: 118.258  Volume: 344.75
  Hydrophobic surface: 591.804  Hydrophilic surface: 96.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs01713826
ENAMINE-ZINC06937417