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SIAL-ZINC04831327

 MMsINC code: MMs03926476
Type: Neutral
Formula: C24H32O5
SMILES:   O1C=CC(=CC1=O)C1CC2OC23C2C(CCC13C)C1(CCC(O)CC1(O)CC2)C
InChI:   InChI=1/C24H32O5/c1-21-7-3-15(25)13-23(21,27)9-5-17-16(21)4-8-22(2)18(12-19-24(17,22)29-19)14-6-10-28-20(26)11-14/h6,10-11,15-19,25,27H,3-5,7-9,12-13H2,1-2H3/t15-,16-,17+,18+,19-,21+,22-,23+,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.515 g/mol  logS: -4.13045  SlogP: 3.2493  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.141264  Sterimol/B1: 2.14992  Sterimol/B2: 4.64505  Sterimol/B3: 4.78059
  Sterimol/B4: 5.88691  Sterimol/L: 15.9935 
 
 Surface and Volume Properties
  Accessible surface: 581.484  Positive charged surface: 367.433  Negative charged surface: 214.051  Volume: 379
  Hydrophobic surface: 394.75  Hydrophilic surface: 186.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.