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PUBCHEM-ZINC03745924

 MMsINC code: MMs03068100
Type: Ionized
Formula: C21H22NO3-
SMILES:   O(C)c1cc(c2[nH]c(-c3ccc(cc3)C(C)C)c(c2c1)CC(=O)[O-])C
InChI:   InChI=1/C21H23NO3/c1-12(2)14-5-7-15(8-6-14)21-18(11-19(23)24)17-10-16(25-4)9-13(3)20(17)22-21/h5-10,12,22H,11H2,1-4H3,(H,23,24)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.411 g/mol  logS: -6.07649  SlogP: 3.56769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396072  Sterimol/B1: 1.99205  Sterimol/B2: 3.00952  Sterimol/B3: 3.61589
  Sterimol/B4: 8.9365  Sterimol/L: 18.3267 
 
 Surface and Volume Properties
  Accessible surface: 613.398  Positive charged surface: 388.125  Negative charged surface: 220.397  Volume: 340.625
  Hydrophobic surface: 480.535  Hydrophilic surface: 132.863
 
 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:


MMs03068099
PUBCHEM-ZINC03745924