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IBS-ZINC02380353

 MMsINC code: MMs01847901
Type: Neutral
Formula: C23H31NO3
SMILES:   OC(=O)C1CCCCC1C(=O)N1Cc2c(cccc2)C(CC12CCCC2)C
InChI:   InChI=1/C23H31NO3/c1-16-14-23(12-6-7-13-23)24(15-17-8-2-3-9-18(16)17)21(25)19-10-4-5-11-20(19)22(26)27/h2-3,8-9,16,19-20H,4-7,10-15H2,1H3,(H,26,27)/t16-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.505 g/mol  logS: -4.37342  SlogP: 4.9926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.314986  Sterimol/B1: 4.65017  Sterimol/B2: 4.87104  Sterimol/B3: 5.74101
  Sterimol/B4: 6.79889  Sterimol/L: 12.9442 
 
 Surface and Volume Properties
  Accessible surface: 567.407  Positive charged surface: 398.012  Negative charged surface: 169.394  Volume: 366.25
  Hydrophobic surface: 473.537  Hydrophilic surface: 93.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01847902
IBS-ZINC02380353