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ENAMINE-ZINC06937355

 MMsINC code: MMs01713801
Type: Neutral
Formula: C20H35NO4
SMILES:   O(C)c1cc(ccc1OC)COCC(O)CNCC(CCCC)CC
InChI:   InChI=1/C20H35NO4/c1-5-7-8-16(6-2)12-21-13-18(22)15-25-14-17-9-10-19(23-3)20(11-17)24-4/h9-11,16,18,21-22H,5-8,12-15H2,1-4H3/t16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.503 g/mol  logS: -3.95787  SlogP: 3.6537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469051  Sterimol/B1: 1.969  Sterimol/B2: 3.55718  Sterimol/B3: 4.64238
  Sterimol/B4: 8.20609  Sterimol/L: 21.8048 
 
 Surface and Volume Properties
  Accessible surface: 738.659  Positive charged surface: 595.572  Negative charged surface: 143.088  Volume: 379.875
  Hydrophobic surface: 617.722  Hydrophilic surface: 120.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01713802
ENAMINE-ZINC06937355