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PUBCHEM-ZINC03746117

 MMsINC code: MMs03068218
Type: Neutral
Formula: C27H27NO3
SMILES:   O(Cc1ccccc1)c1cc(ccc1)-c1[nH]c2c(cc(cc2)C(CC)C)c1CC(O)=O
InChI:   InChI=1/C27H27NO3/c1-3-18(2)20-12-13-25-23(15-20)24(16-26(29)30)27(28-25)21-10-7-11-22(14-21)31-17-19-8-5-4-6-9-19/h4-15,18,28H,3,16-17H2,1-2H3,(H,29,30)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.517 g/mol  logS: -7.93869  SlogP: 6.82087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443155  Sterimol/B1: 2.68986  Sterimol/B2: 3.08205  Sterimol/B3: 5.0019
  Sterimol/B4: 8.60612  Sterimol/L: 21.1025 
 
 Surface and Volume Properties
  Accessible surface: 743.177  Positive charged surface: 445.714  Negative charged surface: 293.92  Volume: 419.375
  Hydrophobic surface: 587.557  Hydrophilic surface: 155.62
 
 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


MMs03068219
PUBCHEM-ZINC03746117