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IBS-ZINC02105116

 MMsINC code: MMs01786052
Type: Neutral
Formula: C23H25NO6
SMILES:   O1c2c(cc3c(occ3C)c2C)C(C)=C(CCC(=O)N2CCCCC2C(O)=O)C1=O
InChI:   InChI=1/C23H25NO6/c1-12-11-29-20-14(3)21-17(10-16(12)20)13(2)15(23(28)30-21)7-8-19(25)24-9-5-4-6-18(24)22(26)27/h10-11,18H,4-9H2,1-3H3,(H,26,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.454 g/mol  logS: -5.45767  SlogP: 3.98804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826705  Sterimol/B1: 2.15167  Sterimol/B2: 3.28522  Sterimol/B3: 5.35109
  Sterimol/B4: 7.6889  Sterimol/L: 18.671 
 
 Surface and Volume Properties
  Accessible surface: 673.207  Positive charged surface: 426.413  Negative charged surface: 240.866  Volume: 381.375
  Hydrophobic surface: 519.19  Hydrophilic surface: 154.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01786053
IBS-ZINC02105116