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ENAMINE-ZINC06626714

 MMsINC code: MMs01687607
Type: Neutral
Formula: C20H31NO4
SMILES:   O(C)c1cc(ccc1OC)COCC(O)CNCCC=1CCCCC=1
InChI:   InChI=1/C20H31NO4/c1-23-19-9-8-17(12-20(19)24-2)14-25-15-18(22)13-21-11-10-16-6-4-3-5-7-16/h6,8-9,12,18,21-22H,3-5,7,10-11,13-15H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.471 g/mol  logS: -3.13359  SlogP: 3.3278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280394  Sterimol/B1: 2.25385  Sterimol/B2: 2.27909  Sterimol/B3: 4.8943
  Sterimol/B4: 7.22012  Sterimol/L: 22.7625 
 
 Surface and Volume Properties
  Accessible surface: 705.677  Positive charged surface: 571.443  Negative charged surface: 134.234  Volume: 365.125
  Hydrophobic surface: 608.901  Hydrophilic surface: 96.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01687608
ENAMINE-ZINC06626714