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IBS-ZINC02110033

 MMsINC code: MMs01787304
Type: Neutral
Formula: C24H34O6
SMILES:   o1ccc(CCC2C3(C(CCC2COC(=O)C)C(CCC3)(C(OC)=O)C)C)c1C=O
InChI:   InChI=1/C24H34O6/c1-16(26)30-15-18-7-9-21-23(2,11-5-12-24(21,3)22(27)28-4)19(18)8-6-17-10-13-29-20(17)14-25/h10,13-14,18-19,21H,5-9,11-12,15H2,1-4H3/t18-,19-,21-,23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=212.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.53 g/mol  logS: -5.85563  SlogP: 4.59967  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.210729  Sterimol/B1: 2.27586  Sterimol/B2: 3.99565  Sterimol/B3: 4.35183
  Sterimol/B4: 10.9366  Sterimol/L: 14.9222 
 
 Surface and Volume Properties
  Accessible surface: 649.572  Positive charged surface: 432.447  Negative charged surface: 217.125  Volume: 406.125
  Hydrophobic surface: 505.794  Hydrophilic surface: 143.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.