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AURORAFEINCHEMIE-ZINC04063659

 MMsINC code: MMs00465135
Type: Neutral
Formula: C23H34N2O4
SMILES:   O(C)c1cc(ccc1O)C1N(CCC2(O)C1CCCC2)CC(=O)N1CCCCC1
InChI:   InChI=1/C23H34N2O4/c1-29-20-15-17(8-9-19(20)26)22-18-7-3-4-10-23(18,28)11-14-25(22)16-21(27)24-12-5-2-6-13-24/h8-9,15,18,22,26,28H,2-7,10-14,16H2,1H3/t18-,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.535 g/mol  logS: -3.25926  SlogP: 3.1769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138876  Sterimol/B1: 2.28005  Sterimol/B2: 2.43046  Sterimol/B3: 6.10269
  Sterimol/B4: 9.92078  Sterimol/L: 14.9841 
 
 Surface and Volume Properties
  Accessible surface: 644.921  Positive charged surface: 513.567  Negative charged surface: 131.354  Volume: 395.875
  Hydrophobic surface: 531.778  Hydrophilic surface: 113.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00465136
AURORAFEINCHEMIE-ZINC04063659