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PUBCHEM-ZINC06169313

 MMsINC code: MMs03577692
Type: Neutral
Formula: C27H29NO3
SMILES:   OC(CC(O)CN(Cc1c2c(cc3c1cccc3)cccc2)C)c1ccc(cc1)CO
InChI:   InChI=1/C27H29NO3/c1-28(16-23(30)15-27(31)20-12-10-19(18-29)11-13-20)17-26-24-8-4-2-6-21(24)14-22-7-3-5-9-25(22)26/h2-14,23,27,29-31H,15-18H2,1H3/t23-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.533 g/mol  logS: -6.3477  SlogP: 5.03  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404987  Sterimol/B1: 2.4272  Sterimol/B2: 3.61515  Sterimol/B3: 5.08251
  Sterimol/B4: 8.64163  Sterimol/L: 20.5762 
 
 Surface and Volume Properties
  Accessible surface: 717.068  Positive charged surface: 444.599  Negative charged surface: 250.833  Volume: 421.75
  Hydrophobic surface: 582.547  Hydrophilic surface: 134.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03577693
PUBCHEM-ZINC06169313