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PUBCHEM-ZINC06234672

 MMsINC code: MMs03628205
Type: Neutral
Formula: C23H27NO6
SMILES:   O1c2c(cc3c(occ3C)c2C)C(C)=C(CCC(=O)NC(CC(C)C)C(O)=O)C1=O
InChI:   InChI=1/C23H27NO6/c1-11(2)8-18(22(26)27)24-19(25)7-6-15-13(4)17-9-16-12(3)10-29-20(16)14(5)21(17)30-23(15)28/h9-11,18H,6-8H2,1-5H3,(H,24,25)(H,26,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.47 g/mol  logS: -6.36893  SlogP: 4.13784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425169  Sterimol/B1: 3.11498  Sterimol/B2: 3.27834  Sterimol/B3: 4.68036
  Sterimol/B4: 7.79847  Sterimol/L: 19.6808 
 
 Surface and Volume Properties
  Accessible surface: 711.661  Positive charged surface: 427.842  Negative charged surface: 278.013  Volume: 393.75
  Hydrophobic surface: 494.877  Hydrophilic surface: 216.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03628206
PUBCHEM-ZINC06234672