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PUBCHEM-ZINC06426279

 MMsINC code: MMs03725846
Type: Neutral
Formula: C23H23NO4
SMILES:   O1C(O)(c2c3c(cccc3ccc2)C1=O)c1ccccc1OCCCN(C)C
InChI:   InChI=1/C23H23NO4/c1-24(2)14-7-15-27-20-13-4-3-11-18(20)23(26)19-12-6-9-16-8-5-10-17(21(16)19)22(25)28-23/h3-6,8-13,26H,7,14-15H2,1-2H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.44 g/mol  logS: -5.53825  SlogP: 3.8456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108844  Sterimol/B1: 3.31924  Sterimol/B2: 3.66131  Sterimol/B3: 5.28143
  Sterimol/B4: 6.70459  Sterimol/L: 17.8431 
 
 Surface and Volume Properties
  Accessible surface: 635.645  Positive charged surface: 417.9  Negative charged surface: 211.074  Volume: 366.75
  Hydrophobic surface: 556.684  Hydrophilic surface: 78.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03725847
PUBCHEM-ZINC06426279