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PUBCHEM-ZINC06761516

 MMsINC code: MMs03854851
Type: Neutral
Formula: C23H34O6
SMILES:   O(C(=O)C)C1CC2C(CCC3(C2CCC3=O)C)C2(CCC(OC(=O)C)CC12O)C
InChI:   InChI=1/C23H34O6/c1-13(24)28-15-7-10-22(4)18-8-9-21(3)17(5-6-19(21)26)16(18)11-20(29-14(2)25)23(22,27)12-15/h15-18,20,27H,5-12H2,1-4H3/t15-,16+,17-,18-,20+,21-,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.519 g/mol  logS: -3.21887  SlogP: 3.1864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146445  Sterimol/B1: 3.60823  Sterimol/B2: 3.86697  Sterimol/B3: 4.57529
  Sterimol/B4: 7.94787  Sterimol/L: 16.9124 
 
 Surface and Volume Properties
  Accessible surface: 632.273  Positive charged surface: 422.038  Negative charged surface: 210.235  Volume: 389.375
  Hydrophobic surface: 469.373  Hydrophilic surface: 162.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.