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FDA-ZINC03831171

 MMsINC code: MMs01727088
Type: Neutral
Formula: C24H33NO3
SMILES:   O1CCCC1CC(Cc1c2c(ccc1)cccc2)C(OCCN(CC)CC)=O
InChI:   InChI=1/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.532 g/mol  logS: -4.91154  SlogP: 4.45257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176137  Sterimol/B1: 4.15092  Sterimol/B2: 4.49061  Sterimol/B3: 5.24728
  Sterimol/B4: 6.41674  Sterimol/L: 15.5185 
 
 Surface and Volume Properties
  Accessible surface: 668.803  Positive charged surface: 449.07  Negative charged surface: 210.086  Volume: 403.75
  Hydrophobic surface: 595.284  Hydrophilic surface: 73.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01727089
FDA-ZINC03831171