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PUBCHEM-ZINC06007933

 MMsINC code: MMs03486277
Type: Neutral
Formula: C21H33NO2
SMILES:   O(CC(O)CNC(C)c1ccccc1)C1C(C2CC1(CC2)C)(C)C
InChI:   InChI=1/C21H33NO2/c1-15(16-8-6-5-7-9-16)22-13-18(23)14-24-19-20(2,3)17-10-11-21(19,4)12-17/h5-9,15,17-19,22-23H,10-14H2,1-4H3/t15-,17-,18+,19+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.5 g/mol  logS: -3.56887  SlogP: 4.025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662744  Sterimol/B1: 2.07247  Sterimol/B2: 3.54857  Sterimol/B3: 4.04742
  Sterimol/B4: 7.28937  Sterimol/L: 18.5326 
 
 Surface and Volume Properties
  Accessible surface: 624.965  Positive charged surface: 432.841  Negative charged surface: 192.123  Volume: 358.75
  Hydrophobic surface: 523.858  Hydrophilic surface: 101.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03486278
PUBCHEM-ZINC06007933