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PUBCHEM-ZINC01999479

 MMsINC code: MMs02841869
Type: Neutral
Formula: C23H31NO3
SMILES:   O(CC(O)CNC(CC)(C)C)c1ccccc1C(=O)CCc1ccccc1
InChI:   InChI=1/C23H31NO3/c1-4-23(2,3)24-16-19(25)17-27-22-13-9-8-12-20(22)21(26)15-14-18-10-6-5-7-11-18/h5-13,19,24-25H,4,14-17H2,1-3H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.505 g/mol  logS: -4.19926  SlogP: 4.01997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351261  Sterimol/B1: 2.4339  Sterimol/B2: 3.50659  Sterimol/B3: 3.7831
  Sterimol/B4: 8.67717  Sterimol/L: 21.5008 
 
 Surface and Volume Properties
  Accessible surface: 701.701  Positive charged surface: 459.096  Negative charged surface: 242.604  Volume: 390.125
  Hydrophobic surface: 570.056  Hydrophilic surface: 131.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02841870
PUBCHEM-ZINC01999479