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PUBCHEM-ZINC06614734

 MMsINC code: MMs03819890
Type: Neutral
Formula: C23H34O6
SMILES:   O(C(=O)C)C1CCC2C3C(CCC12C)C1(CCC(OC(=O)C)CC1(O)C3C=O)C
InChI:   InChI=1/C23H34O6/c1-13(25)28-15-7-10-22(4)17-8-9-21(3)16(5-6-19(21)29-14(2)26)20(17)18(12-24)23(22,27)11-15/h12,15-20,27H,5-11H2,1-4H3/t15-,16-,17-,18+,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)=154.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.519 g/mol  logS: -3.11448  SlogP: 3.0423  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.216405  Sterimol/B1: 1.969  Sterimol/B2: 4.25056  Sterimol/B3: 5.20765
  Sterimol/B4: 8.62108  Sterimol/L: 15.8908 
 
 Surface and Volume Properties
  Accessible surface: 624.641  Positive charged surface: 417.195  Negative charged surface: 207.446  Volume: 391.125
  Hydrophobic surface: 463.158  Hydrophilic surface: 161.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.