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ENAMINE-ZINC06787514

 MMsINC code: MMs01697379
Type: Neutral
Formula: C22H31NO5
SMILES:   O(CC)c1ccc(cc1OC)CN(CC(O)COCc1ccc(OC)cc1)C
InChI:   InChI=1/C22H31NO5/c1-5-28-21-11-8-18(12-22(21)26-4)13-23(2)14-19(24)16-27-15-17-6-9-20(25-3)10-7-17/h6-12,19,24H,5,13-16H2,1-4H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.492 g/mol  logS: -3.44268  SlogP: 3.6448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648686  Sterimol/B1: 2.33526  Sterimol/B2: 4.03306  Sterimol/B3: 5.03487
  Sterimol/B4: 7.13658  Sterimol/L: 22.8786 
 
 Surface and Volume Properties
  Accessible surface: 755.539  Positive charged surface: 587.186  Negative charged surface: 168.353  Volume: 396.75
  Hydrophobic surface: 647.832  Hydrophilic surface: 107.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01697380
ENAMINE-ZINC06787514