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PUBCHEM-ZINC03702432

 MMsINC code: MMs03049356
Type: Neutral
Formula: C28H33NO3
SMILES:   O(Cc1ccccc1)c1cc2c(cc1OC)CCNC2c1cc(OCCC(C)C)ccc1
InChI:   InChI=1/C28H33NO3/c1-20(2)13-15-31-24-11-7-10-23(16-24)28-25-18-27(32-19-21-8-5-4-6-9-21)26(30-3)17-22(25)12-14-29-28/h4-11,16-18,20,28-29H,12-15,19H2,1-3H3/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.576 g/mol  logS: -6.55561  SlogP: 6.29607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705015  Sterimol/B1: 2.9366  Sterimol/B2: 5.15437  Sterimol/B3: 7.0527
  Sterimol/B4: 8.40083  Sterimol/L: 18.5004 
 
 Surface and Volume Properties
  Accessible surface: 782.362  Positive charged surface: 545.321  Negative charged surface: 237.041  Volume: 444.375
  Hydrophobic surface: 704.55  Hydrophilic surface: 77.812
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03049357
PUBCHEM-ZINC03702432