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PUBCHEM-ZINC03746073

 MMsINC code: MMs03068199
Type: Ionized
Formula: C21H22NO3-
SMILES:   O(C)c1cc(ccc1)-c1[nH]c2c(cc(cc2)C(CC)C)c1CC(=O)[O-]
InChI:   InChI=1/C21H23NO3/c1-4-13(2)14-8-9-19-17(11-14)18(12-20(23)24)21(22-19)15-6-5-7-16(10-15)25-3/h5-11,13,22H,4,12H2,1-3H3,(H,23,24)/p-1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.411 g/mol  logS: -6.43124  SlogP: 3.64937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508771  Sterimol/B1: 2.25379  Sterimol/B2: 3.88722  Sterimol/B3: 4.94911
  Sterimol/B4: 6.05903  Sterimol/L: 18.0959 
 
 Surface and Volume Properties
  Accessible surface: 615.194  Positive charged surface: 386.206  Negative charged surface: 223.853  Volume: 339.875
  Hydrophobic surface: 472.791  Hydrophilic surface: 142.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03068198
PUBCHEM-ZINC03746073