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PUBCHEM-ZINC06066839

 MMsINC code: MMs03519751
Type: Neutral
Formula: C15H20O4
SMILES:   O1C2C1(C1(OC1)C)C(=O)C=C1CCC(O)C(C)C12C
InChI:   InChI=1/C15H20O4/c1-8-10(16)5-4-9-6-11(17)15(13(2)7-18-13)12(19-15)14(8,9)3/h6,8,10,12,16H,4-5,7H2,1-3H3/t8-,10+,12+,13+,14+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.321 g/mol  logS: -1.88809  SlogP: 1.2191  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136848  Sterimol/B1: 2.14311  Sterimol/B2: 3.17599  Sterimol/B3: 3.97458
  Sterimol/B4: 7.02542  Sterimol/L: 13.1802 
 
 Surface and Volume Properties
  Accessible surface: 446.695  Positive charged surface: 273.798  Negative charged surface: 172.897  Volume: 253.5
  Hydrophobic surface: 312.818  Hydrophilic surface: 133.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.