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CHEMBRIDGE-ZINC02988713

 MMsINC code: MMs00746630
Type: Neutral
Formula: C21H37NO2
SMILES:   O(CC(O)CN(CC(C)C)CC(C)C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C21H37NO2/c1-16(2)12-22(13-17(3)4)14-19(23)15-24-20-10-8-18(9-11-20)21(5,6)7/h8-11,16-17,19,23H,12-15H2,1-7H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.532 g/mol  logS: -4.61169  SlogP: 4.3378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484535  Sterimol/B1: 2.57525  Sterimol/B2: 2.73388  Sterimol/B3: 4.37334
  Sterimol/B4: 7.0958  Sterimol/L: 18.9872 
 
 Surface and Volume Properties
  Accessible surface: 664.321  Positive charged surface: 474.456  Negative charged surface: 189.865  Volume: 379.375
  Hydrophobic surface: 508.9  Hydrophilic surface: 155.421
 
 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


MMs00746631
CHEMBRIDGE-ZINC02988713