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PUBCHEM-ZINC06071150

 MMsINC code: MMs03523989
Type: Neutral
Formula: C22H25NO4
SMILES:   O1c2c(ccc(OCC(O)CNC(C)C)c2)C(=O)C=C1c1ccc(cc1)C
InChI:   InChI=1/C22H25NO4/c1-14(2)23-12-17(24)13-26-18-8-9-19-20(25)11-21(27-22(19)10-18)16-6-4-15(3)5-7-16/h4-11,14,17,23-24H,12-13H2,1-3H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.445 g/mol  logS: -5.29161  SlogP: 3.34892  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0133876  Sterimol/B1: 2.58772  Sterimol/B2: 3.25156  Sterimol/B3: 3.37313
  Sterimol/B4: 7.71443  Sterimol/L: 22.7501 
 
 Surface and Volume Properties
  Accessible surface: 687.435  Positive charged surface: 429.092  Negative charged surface: 258.343  Volume: 367
  Hydrophobic surface: 544.663  Hydrophilic surface: 142.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03523990
PUBCHEM-ZINC06071150