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ACROSORGANICS-ZINC04262465

 MMsINC code: MMs00017545
Type: Neutral
Formula: C23H24O8
SMILES:   O1C(COC)C2(C3=C(C4CCC(=O)C4(CC3C(OC)=O)C)C(=O)c3occ(c23)C1=O
)C
InChI:   InChI=1/C23H24O8/c1-22-7-10(20(26)29-4)16-15(12(22)5-6-13(22)24)18(25)19-17-11(8-30-19)21(27)31-14(9-28-3)23(16,17)2/h8,10,12,14H,5-7,9H2,1-4H3/t10-,12+,14-,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.437 g/mol  logS: -3.69364  SlogP: 2.3939  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.244705  Sterimol/B1: 2.86833  Sterimol/B2: 5.64687  Sterimol/B3: 6.18907
  Sterimol/B4: 6.25047  Sterimol/L: 13.7066 
 
 Surface and Volume Properties
  Accessible surface: 584.654  Positive charged surface: 371.102  Negative charged surface: 213.553  Volume: 373.875
  Hydrophobic surface: 393.153  Hydrophilic surface: 191.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.