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PUBCHEM-ZINC04098436

 MMsINC code: MMs03091034
Type: Neutral
Formula: C17H20O4
SMILES:   O1C(c2c(CC1C)cc1c(c2O)c(OC)cc(OC)c1)C
InChI:   InChI=1/C17H20O4/c1-9-5-11-6-12-7-13(19-3)8-14(20-4)16(12)17(18)15(11)10(2)21-9/h6-10,18H,5H2,1-4H3/t9-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.343 g/mol  logS: -3.95606  SlogP: 3.68027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291813  Sterimol/B1: 2.87645  Sterimol/B2: 3.23916  Sterimol/B3: 3.56038
  Sterimol/B4: 6.12893  Sterimol/L: 15.4477 
 
 Surface and Volume Properties
  Accessible surface: 514.566  Positive charged surface: 394.382  Negative charged surface: 110.888  Volume: 279.875
  Hydrophobic surface: 432.584  Hydrophilic surface: 81.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.