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CHEMDIV-ZINC03234295

 MMsINC code: MMs00910379
Type: Neutral
Formula: C21H26O5
SMILES:   O1c2cc(OCC(O)=O)c(cc2C2=C(CCCC2)C1=O)CCCCCC
InChI:   InChI=1/C21H26O5/c1-2-3-4-5-8-14-11-17-15-9-6-7-10-16(15)21(24)26-19(17)12-18(14)25-13-20(22)23/h11-12H,2-10,13H2,1H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.434 g/mol  logS: -6.82954  SlogP: 4.51937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472829  Sterimol/B1: 2.13972  Sterimol/B2: 2.4034  Sterimol/B3: 4.50728
  Sterimol/B4: 10.4605  Sterimol/L: 17.1743 
 
 Surface and Volume Properties
  Accessible surface: 643.167  Positive charged surface: 454.668  Negative charged surface: 188.499  Volume: 351.375
  Hydrophobic surface: 463.13  Hydrophilic surface: 180.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00910380
CHEMDIV-ZINC03234295