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SIAL-ZINC00625477

 MMsINC code: MMs03913202
Type: Neutral
Formula: C23H32O6
SMILES:   O1C23C4CCC(C4(CCC2C2(CCC(O)CC2(O)CC3)C1O)C)C1=CC(OC1)=O
InChI:   InChI=1/C23H32O6/c1-20-6-5-17-22-7-4-14(24)11-21(22,27)8-9-23(17,29-19(22)26)16(20)3-2-15(20)13-10-18(25)28-12-13/h10,14-17,19,24,26-27H,2-9,11-12H2,1H3/t14-,15+,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)=123.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.503 g/mol  logS: -3.71732  SlogP: 2.0556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132835  Sterimol/B1: 2.3856  Sterimol/B2: 3.03488  Sterimol/B3: 4.65933
  Sterimol/B4: 5.97231  Sterimol/L: 17.3627 
 
 Surface and Volume Properties
  Accessible surface: 574.141  Positive charged surface: 409.591  Negative charged surface: 164.55  Volume: 375.625
  Hydrophobic surface: 353.888  Hydrophilic surface: 220.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.