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SIAL-ZINC00625476

 MMsINC code: MMs03913201
Type: Neutral
Formula: C23H34O6
SMILES:   O1C2OC34C5C(CCC3(C(C2CC1=O)CC4)C)C1(CCC(O)CC1(O)CC5)CO
InChI:   InChI=1/C23H34O6/c1-20-6-3-16-17(4-8-22(27)11-13(25)2-7-21(16,22)12-24)23(20)9-5-15(20)14-10-18(26)28-19(14)29-23/h13-17,19,24-25,27H,2-12H2,1H3/t13-,14-,15+,16+,17+,19+,20-,21+,22+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.519 g/mol  logS: -2.85311  SlogP: 2.1355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19462  Sterimol/B1: 2.4102  Sterimol/B2: 2.60247  Sterimol/B3: 6.22673
  Sterimol/B4: 6.63911  Sterimol/L: 15.178 
 
 Surface and Volume Properties
  Accessible surface: 563.328  Positive charged surface: 422.47  Negative charged surface: 140.858  Volume: 374
  Hydrophobic surface: 377.566  Hydrophilic surface: 185.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.