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AURORAFEINCHEMIE-ZINC04027238

 MMsINC code: MMs00462086
Type: Neutral
Formula: C24H32O5
SMILES:   OC1(CCC2C3C(=CCC12C)C1(C(=CC(=O)CC1)C(C3)C)C)C(=O)COC(=O)C
InChI:   InChI=1/C24H32O5/c1-14-11-17-18(22(3)8-5-16(26)12-20(14)22)6-9-23(4)19(17)7-10-24(23,28)21(27)13-29-15(2)25/h6,12,14,17,19,28H,5,7-11,13H2,1-4H3/t14-,17+,19+,22+,23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.515 g/mol  logS: -4.69688  SlogP: 3.5477  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112205  Sterimol/B1: 2.37724  Sterimol/B2: 2.93781  Sterimol/B3: 5.23048
  Sterimol/B4: 7.07714  Sterimol/L: 18.6527 
 
 Surface and Volume Properties
  Accessible surface: 626.944  Positive charged surface: 407.199  Negative charged surface: 219.745  Volume: 391.25
  Hydrophobic surface: 428.605  Hydrophilic surface: 198.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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: no related molecules available.