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NCID-ZINC05023973

 MMsINC code: MMs02429486
Type: Neutral
Formula: C23H33NO3
SMILES:   O(C(=O)C)c1cc2c(CCC3C(CCCC23C)(C(=O)N(CC)CC)C)cc1
InChI:   InChI=1/C23H33NO3/c1-6-24(7-2)21(26)23(5)14-8-13-22(4)19-15-18(27-16(3)25)11-9-17(19)10-12-20(22)23/h9,11,15,20H,6-8,10,12-14H2,1-5H3/t20-,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.521 g/mol  logS: -5.62583  SlogP: 4.49057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099186  Sterimol/B1: 3.37982  Sterimol/B2: 4.135  Sterimol/B3: 4.61546
  Sterimol/B4: 5.554  Sterimol/L: 18.2243 
 
 Surface and Volume Properties
  Accessible surface: 602.064  Positive charged surface: 397.761  Negative charged surface: 204.304  Volume: 377.75
  Hydrophobic surface: 477.276  Hydrophilic surface: 124.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.