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NCID-ZINC04416198

 MMsINC code: MMs02386042
Type: Neutral
Formula: C25H30O5
SMILES:   O(C(=O)c1ccccc1C(=O)c1ccc(cc1)C(OCCCCC)=O)CCCCC
InChI:   InChI=1/C25H30O5/c1-3-5-9-17-29-24(27)20-15-13-19(14-16-20)23(26)21-11-7-8-12-22(21)25(28)30-18-10-6-4-2/h7-8,11-16H,3-6,9-10,17-18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.51 g/mol  logS: -7.33999  SlogP: 5.6116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106004  Sterimol/B1: 3.90796  Sterimol/B2: 6.24625  Sterimol/B3: 6.32744
  Sterimol/B4: 9.33164  Sterimol/L: 18.2818 
 
 Surface and Volume Properties
  Accessible surface: 783.841  Positive charged surface: 529.764  Negative charged surface: 254.078  Volume: 420.125
  Hydrophobic surface: 652.962  Hydrophilic surface: 130.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.