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IBS-ZINC05047125

 MMsINC code: MMs01917358
Type: Neutral
Formula: C22H25NO3
SMILES:   O1c2c(cc(CN3CCCCC3CC)c(O)c2C)-c2c(cccc2)C1=O
InChI:   InChI=1/C22H25NO3/c1-3-16-8-6-7-11-23(16)13-15-12-19-17-9-4-5-10-18(17)22(25)26-21(19)14(2)20(15)24/h4-5,9-10,12,16,24H,3,6-8,11,13H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.446 g/mol  logS: -5.64466  SlogP: 4.93112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102182  Sterimol/B1: 2.11797  Sterimol/B2: 5.48876  Sterimol/B3: 5.76211
  Sterimol/B4: 5.77112  Sterimol/L: 16.0527 
 
 Surface and Volume Properties
  Accessible surface: 603.098  Positive charged surface: 392.212  Negative charged surface: 201.509  Volume: 348.875
  Hydrophobic surface: 491.73  Hydrophilic surface: 111.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01917359
IBS-ZINC05047125