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SIAL-ZINC00624911

 MMsINC code: MMs03913191
Type: Neutral
Formula: C23H30O6
SMILES:   O1C2C3C(C4C(C2)(C(CC4)C(=O)COC(=O)C)C1O)CCC1=CC(=O)CCC13C
InChI:   InChI=1/C23H30O6/c1-12(24)28-11-18(26)17-6-5-16-15-4-3-13-9-14(25)7-8-22(13,2)20(15)19-10-23(16,17)21(27)29-19/h9,15-17,19-21,27H,3-8,10-11H2,1-2H3/t15-,16+,17-,19-,20-,21-,22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.487 g/mol  logS: -3.67031  SlogP: 2.5739  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.159614  Sterimol/B1: 3.81858  Sterimol/B2: 3.88343  Sterimol/B3: 5.1478
  Sterimol/B4: 6.21135  Sterimol/L: 16.2102 
 
 Surface and Volume Properties
  Accessible surface: 600.107  Positive charged surface: 408.385  Negative charged surface: 191.722  Volume: 370.25
  Hydrophobic surface: 417.38  Hydrophilic surface: 182.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.