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PUBCHEM-ZINC03745973

 MMsINC code: MMs03068121
Type: Neutral
Formula: C22H25NO3
SMILES:   O(CC)c1ccc(cc1)-c1[nH]c2c(cc(cc2)CCCC)c1CC(O)=O
InChI:   InChI=1/C22H25NO3/c1-3-5-6-15-7-12-20-18(13-15)19(14-21(24)25)22(23-20)16-8-10-17(11-9-16)26-4-2/h7-13,23H,3-6,14H2,1-2H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.446 g/mol  logS: -6.498  SlogP: 5.20324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395914  Sterimol/B1: 2.67273  Sterimol/B2: 4.19454  Sterimol/B3: 4.40071
  Sterimol/B4: 6.46061  Sterimol/L: 20.8651 
 
 Surface and Volume Properties
  Accessible surface: 668.071  Positive charged surface: 436.81  Negative charged surface: 226.888  Volume: 357.125
  Hydrophobic surface: 503.515  Hydrophilic surface: 164.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03068122
PUBCHEM-ZINC03745973