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PUBCHEM-ZINC06096049

 MMsINC code: MMs03542146
Type: Neutral
Formula: C28H29NO3
SMILES:   O1c2cc(O)ccc2C=C(C1c1ccc(OCCN2CCCCC2)cc1)c1ccccc1
InChI:   InChI=1/C28H29NO3/c30-24-12-9-23-19-26(21-7-3-1-4-8-21)28(32-27(23)20-24)22-10-13-25(14-11-22)31-18-17-29-15-5-2-6-16-29/h1,3-4,7-14,19-20,28,30H,2,5-6,15-18H2/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.544 g/mol  logS: -5.94934  SlogP: 6.0267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109634  Sterimol/B1: 2.55368  Sterimol/B2: 4.05977  Sterimol/B3: 4.5916
  Sterimol/B4: 12.3036  Sterimol/L: 16.6175 
 
 Surface and Volume Properties
  Accessible surface: 742.625  Positive charged surface: 505.478  Negative charged surface: 237.147  Volume: 427.5
  Hydrophobic surface: 672.668  Hydrophilic surface: 69.957
 
 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: 0
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Ions/Tautomers related molecules


MMs03542147
PUBCHEM-ZINC06096049