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PUBCHEM-ZINC05632384

 MMsINC code: MMs03329986
Type: Neutral
Formula: C21H37NO2
SMILES:   O(CC(O)CNC(CC(C)(C)C)(C)C)c1ccccc1C(C)(C)C
InChI:   InChI=1/C21H37NO2/c1-19(2,3)15-21(7,8)22-13-16(23)14-24-18-12-10-9-11-17(18)20(4,5)6/h9-12,16,22-23H,13-15H2,1-8H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.532 g/mol  logS: -5.43485  SlogP: 4.5282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677387  Sterimol/B1: 2.63414  Sterimol/B2: 3.4303  Sterimol/B3: 4.16945
  Sterimol/B4: 7.35177  Sterimol/L: 16.7932 
 
 Surface and Volume Properties
  Accessible surface: 633.461  Positive charged surface: 432.329  Negative charged surface: 201.132  Volume: 372.375
  Hydrophobic surface: 475.744  Hydrophilic surface: 157.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03329987
PUBCHEM-ZINC05632384