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CHEMDIV-ZINC05235541

 MMsINC code: MMs00995445
Type: Neutral
Formula: C19H18O5
SMILES:   O1c2c(cc3c(oc4CCCCc34)c2C)C(C)=C(CC(O)=O)C1=O
InChI:   InChI=1/C19H18O5/c1-9-12-7-14-11-5-3-4-6-15(11)23-18(14)10(2)17(12)24-19(22)13(9)8-16(20)21/h7H,3-6,8H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.348 g/mol  logS: -5.68336  SlogP: 3.78716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390275  Sterimol/B1: 2.04444  Sterimol/B2: 2.42183  Sterimol/B3: 3.97481
  Sterimol/B4: 7.73594  Sterimol/L: 16.4416 
 
 Surface and Volume Properties
  Accessible surface: 550.581  Positive charged surface: 368.097  Negative charged surface: 176.946  Volume: 296
  Hydrophobic surface: 407.904  Hydrophilic surface: 142.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00995446
CHEMDIV-ZINC05235541