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ASINEX-ZINC04696749

 MMsINC code: MMs00360485
Type: Neutral
Formula: C23H31NO4
SMILES:   O(C)c1cc(ccc1OC)C1(CCCC1)CNCC(O)COc1ccccc1
InChI:   InChI=1/C23H31NO4/c1-26-21-11-10-18(14-22(21)27-2)23(12-6-7-13-23)17-24-15-19(25)16-28-20-8-4-3-5-9-20/h3-5,8-11,14,19,24-25H,6-7,12-13,15-17H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.504 g/mol  logS: -4.26173  SlogP: 3.5451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609143  Sterimol/B1: 2.48237  Sterimol/B2: 2.913  Sterimol/B3: 4.54603
  Sterimol/B4: 10.659  Sterimol/L: 19.9172 
 
 Surface and Volume Properties
  Accessible surface: 696.265  Positive charged surface: 514.658  Negative charged surface: 181.606  Volume: 393.5
  Hydrophobic surface: 633.358  Hydrophilic surface: 62.907
 
 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


MMs00360486
ASINEX-ZINC04696749