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CHEMDIV-ZINC04911812

 MMsINC code: MMs00965073
Type: Neutral
Formula: C22H27NO3
SMILES:   O=C1CC(Cc2[nH]c(C(OCC)=O)c(c12)CCC)c1ccc(cc1)CC
InChI:   InChI=1/C22H27NO3/c1-4-7-17-20-18(23-21(17)22(25)26-6-3)12-16(13-19(20)24)15-10-8-14(5-2)9-11-15/h8-11,16,23H,4-7,12-13H2,1-3H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.462 g/mol  logS: -5.09756  SlogP: 4.61891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398461  Sterimol/B1: 2.19461  Sterimol/B2: 3.42724  Sterimol/B3: 3.68898
  Sterimol/B4: 10.0337  Sterimol/L: 19.228 
 
 Surface and Volume Properties
  Accessible surface: 664.389  Positive charged surface: 463.66  Negative charged surface: 200.729  Volume: 365
  Hydrophobic surface: 504.493  Hydrophilic surface: 159.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.