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MDPI-ZINC03846968

 MMsINC code: MMs02180427
Type: Neutral
Formula: C26H31NO4
SMILES:   o1cccc1C(O)(C(CC)c1ccccc1)c1ccc(OCCN2CCOCC2)cc1
InChI:   InChI=1/C26H31NO4/c1-2-24(21-7-4-3-5-8-21)26(28,25-9-6-17-31-25)22-10-12-23(13-11-22)30-20-16-27-14-18-29-19-15-27/h3-13,17,24,28H,2,14-16,18-20H2,1H3/t24-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.537 g/mol  logS: -5.46148  SlogP: 4.7318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725202  Sterimol/B1: 2.38368  Sterimol/B2: 2.96936  Sterimol/B3: 4.59541
  Sterimol/B4: 9.30042  Sterimol/L: 20.0218 
 
 Surface and Volume Properties
  Accessible surface: 718.208  Positive charged surface: 506.404  Negative charged surface: 211.805  Volume: 423.625
  Hydrophobic surface: 659.738  Hydrophilic surface: 58.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs02180428
MDPI-ZINC03846968