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ANALYTICONDISCOVERY-ZINC04222672

 MMsINC code: MMs00031167
Type: Neutral
Formula: C22H33NO3
SMILES:   O1CCN(CC1)C(=O)C(C)C1Cc2c(CC1)c(cc(OCCC)c2C)C
InChI:   InChI=1/C22H33NO3/c1-5-10-26-21-13-15(2)19-7-6-18(14-20(19)17(21)4)16(3)22(24)23-8-11-25-12-9-23/h13,16,18H,5-12,14H2,1-4H3/t16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.51 g/mol  logS: -4.47773  SlogP: 3.69198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381599  Sterimol/B1: 2.83321  Sterimol/B2: 3.34638  Sterimol/B3: 3.4511
  Sterimol/B4: 7.35124  Sterimol/L: 18.5726 
 
 Surface and Volume Properties
  Accessible surface: 660.883  Positive charged surface: 504.553  Negative charged surface: 156.33  Volume: 375.625
  Hydrophobic surface: 588.006  Hydrophilic surface: 72.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.