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IBS-ZINC02104975

 MMsINC code: MMs01786017
Type: Neutral
Formula: C23H27NO6
SMILES:   O1c2c(cc3c(occ3C)c2C)C(C)=C(CCC(=O)NC(CCCC)C(O)=O)C1=O
InChI:   InChI=1/C23H27NO6/c1-5-6-7-18(22(26)27)24-19(25)9-8-15-13(3)17-10-16-12(2)11-29-20(16)14(4)21(17)30-23(15)28/h10-11,18H,5-9H2,1-4H3,(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)=80.2056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.47 g/mol  logS: -6.36893  SlogP: 4.28194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458743  Sterimol/B1: 2.14326  Sterimol/B2: 3.24039  Sterimol/B3: 4.81402
  Sterimol/B4: 9.00723  Sterimol/L: 18.8218 
 
 Surface and Volume Properties
  Accessible surface: 730.823  Positive charged surface: 458.511  Negative charged surface: 266.287  Volume: 398
  Hydrophobic surface: 529.47  Hydrophilic surface: 201.353
 
 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


MMs01786018
IBS-ZINC02104975