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PUBCHEM-ZINC05394061

 MMsINC code: MMs03256672
Type: Neutral
Formula: C27H27NO3
SMILES:   O=C1CC(CC(=C1C(C)c1ccccc1C(O)=O)c1c2c(ccc1N)cccc2)(C)C
InChI:   InChI=1/C27H27NO3/c1-16(18-9-6-7-11-20(18)26(30)31)24-21(14-27(2,3)15-23(24)29)25-19-10-5-4-8-17(19)12-13-22(25)28/h4-13,16H,14-15,28H2,1-3H3,(H,30,31)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=161.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.517 g/mol  logS: -7.58588  SlogP: 6.0666  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.365151  Sterimol/B1: 1.969  Sterimol/B2: 5.96313  Sterimol/B3: 6.55911
  Sterimol/B4: 7.47571  Sterimol/L: 12.7921 
 
 Surface and Volume Properties
  Accessible surface: 595.485  Positive charged surface: 372.221  Negative charged surface: 218.347  Volume: 406.25
  Hydrophobic surface: 462.672  Hydrophilic surface: 132.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03256673
PUBCHEM-ZINC05394061