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ENAMINE-ZINC06552545

 MMsINC code: MMs01672362
Type: Neutral
Formula: C17H29NO4
SMILES:   O(CC(O)CN(CCOC)CCOC)c1cc(ccc1)CC
InChI:   InChI=1/C17H29NO4/c1-4-15-6-5-7-17(12-15)22-14-16(19)13-18(8-10-20-2)9-11-21-3/h5-7,12,16,19H,4,8-11,13-14H2,1-3H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.422 g/mol  logS: -2.40503  SlogP: 1.58347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984421  Sterimol/B1: 3.53221  Sterimol/B2: 4.36748  Sterimol/B3: 4.47192
  Sterimol/B4: 6.43867  Sterimol/L: 16.7535 
 
 Surface and Volume Properties
  Accessible surface: 630.174  Positive charged surface: 517.723  Negative charged surface: 112.451  Volume: 330.625
  Hydrophobic surface: 564.135  Hydrophilic surface: 66.039
 
 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


MMs01672363
ENAMINE-ZINC06552545