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AURORAFEINCHEMIE-ZINC02097179

 MMsINC code: MMs00449727
Type: Neutral
Formula: C23H27NO6
SMILES:   O1c2c(cc3c(occ3C)c2C)C(C)=C(CCC(=O)NC(C(CC)C)C(O)=O)C1=O
InChI:   InChI=1/C23H27NO6/c1-6-11(2)19(22(26)27)24-18(25)8-7-15-13(4)17-9-16-12(3)10-29-20(16)14(5)21(17)30-23(15)28/h9-11,19H,6-8H2,1-5H3,(H,24,25)(H,26,27)/t11-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.47 g/mol  logS: -6.05548  SlogP: 4.13784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530808  Sterimol/B1: 2.88815  Sterimol/B2: 3.3236  Sterimol/B3: 5.07001
  Sterimol/B4: 7.16052  Sterimol/L: 19.696 
 
 Surface and Volume Properties
  Accessible surface: 703.765  Positive charged surface: 425.586  Negative charged surface: 272.198  Volume: 394.75
  Hydrophobic surface: 499.501  Hydrophilic surface: 204.264
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00449728
AURORAFEINCHEMIE-ZINC02097179