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PUBCHEM-ZINC03745984

 MMsINC code: MMs03068133
Type: Ionized
Formula: C21H22NO3-
SMILES:   O(C)c1cc(ccc1)-c1[nH]c2c(cc(cc2)CCCC)c1CC(=O)[O-]
InChI:   InChI=1/C21H23NO3/c1-3-4-6-14-9-10-19-17(11-14)18(13-20(23)24)21(22-19)15-7-5-8-16(12-15)25-2/h5,7-12,22H,3-4,6,13H2,1-2H3,(H,23,24)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.411 g/mol  logS: -6.43124  SlogP: 3.47844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346387  Sterimol/B1: 2.39653  Sterimol/B2: 4.58509  Sterimol/B3: 4.61286
  Sterimol/B4: 5.56409  Sterimol/L: 19.5742 
 
 Surface and Volume Properties
  Accessible surface: 625.515  Positive charged surface: 401.757  Negative charged surface: 219.068  Volume: 342.375
  Hydrophobic surface: 500.429  Hydrophilic surface: 125.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs03068132
PUBCHEM-ZINC03745984