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CHEMDIV-ZINC05235537

 MMsINC code: MMs00995439
Type: Neutral
Formula: C19H20O5
SMILES:   O1c2c(cc3c(occ3C(C)(C)C)c2C)C(C)=C(CC(O)=O)C1=O
InChI:   InChI=1/C19H20O5/c1-9-11-6-13-14(19(3,4)5)8-23-16(13)10(2)17(11)24-18(22)12(9)7-15(20)21/h6,8H,7H2,1-5H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.364 g/mol  logS: -6.30068  SlogP: 4.20592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664816  Sterimol/B1: 2.16538  Sterimol/B2: 3.12013  Sterimol/B3: 4.10675
  Sterimol/B4: 8.05849  Sterimol/L: 15.1946 
 
 Surface and Volume Properties
  Accessible surface: 550.331  Positive charged surface: 326.857  Negative charged surface: 219.809  Volume: 309.375
  Hydrophobic surface: 353.793  Hydrophilic surface: 196.538
 
 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


MMs00995440
CHEMDIV-ZINC05235537