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NCID-ZINC05812130

 MMsINC code: MMs02501329
Type: Neutral
Formula: C25H32O7
SMILES:   O(C(=O)c1c(cc(OC)cc1O)CCCCC)c1cc(CCCCC)c(C(O)=O)c(O)c1
InChI:   InChI=1/C25H32O7/c1-4-6-8-10-16-13-19(15-20(26)22(16)24(28)29)32-25(30)23-17(11-9-7-5-2)12-18(31-3)14-21(23)27/h12-15,26-27H,4-11H2,1-3H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.524 g/mol  logS: -7.86442  SlogP: 5.48914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495918  Sterimol/B1: 2.21922  Sterimol/B2: 3.29811  Sterimol/B3: 3.62361
  Sterimol/B4: 12.3166  Sterimol/L: 18.6144 
 
 Surface and Volume Properties
  Accessible surface: 756.567  Positive charged surface: 522.192  Negative charged surface: 234.376  Volume: 434.625
  Hydrophobic surface: 519.766  Hydrophilic surface: 236.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02501330
NCID-ZINC05812130