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PUBCHEM-ZINC05445286

 MMsINC code: MMs03271705
Type: Neutral
Formula: C23H25NO3
SMILES:   O1C=2C(C=CC(=O)C=2CN(C)C2CCCCC2)=C(O)C(=C1)c1ccccc1
InChI:   InChI=1/C23H25NO3/c1-24(17-10-6-3-7-11-17)14-19-21(25)13-12-18-22(26)20(15-27-23(18)19)16-8-4-2-5-9-16/h2,4-5,8-9,12-13,15,17,26H,3,6-7,10-11,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.457 g/mol  logS: -5.256  SlogP: 4.5273  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0697032  Sterimol/B1: 3.16079  Sterimol/B2: 4.24934  Sterimol/B3: 4.55109
  Sterimol/B4: 6.97829  Sterimol/L: 16.7538 
 
 Surface and Volume Properties
  Accessible surface: 622.348  Positive charged surface: 412.904  Negative charged surface: 203.773  Volume: 361.125
  Hydrophobic surface: 561.004  Hydrophilic surface: 61.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03271706
PUBCHEM-ZINC05445286