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PUBCHEM-ZINC05700212

 MMsINC code: MMs03352892
Type: Neutral
Formula: C23H25NO3
SMILES:   O(C(=O)\C(=C/c1ccccc1)\c1cc(O)ccc1)C1CC2N(C(C1)CC2)C
InChI:   InChI=1/C23H25NO3/c1-24-18-10-11-19(24)15-21(14-18)27-23(26)22(12-16-6-3-2-4-7-16)17-8-5-9-20(25)13-17/h2-9,12-13,18-19,21,25H,10-11,14-15H2,1H3/b22-12+/t18-,19+,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.457 g/mol  logS: -4.69062  SlogP: 4.1012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735007  Sterimol/B1: 3.1312  Sterimol/B2: 4.47287  Sterimol/B3: 4.89961
  Sterimol/B4: 5.51694  Sterimol/L: 17.3619 
 
 Surface and Volume Properties
  Accessible surface: 626.017  Positive charged surface: 430.273  Negative charged surface: 195.744  Volume: 364.75
  Hydrophobic surface: 544.259  Hydrophilic surface: 81.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03352893
PUBCHEM-ZINC05700212