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IBS-ZINC02104974

 MMsINC code: MMs01786015
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4848 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: 0.0418576  Sterimol/B1: 2.59599  Sterimol/B2: 2.96567  Sterimol/B3: 4.81073
  Sterimol/B4: 8.72362  Sterimol/L: 19.7539 
 
 Surface and Volume Properties
  Accessible surface: 724.161  Positive charged surface: 452.592  Negative charged surface: 265.594  Volume: 394.25
  Hydrophobic surface: 525.091  Hydrophilic surface: 199.07
 
 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


MMs01786016
IBS-ZINC02104974