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PUBCHEM-ZINC00900321

MMsINC code: MMs02742117

Type: Neutral
Formula: C15H20O4
SMILES:   Oc1c(C=O)c(cc(O)c1C)C(C(=O)C(CC)C)C
InChI:   InChI=1/C15H20O4/c1-5-8(2)14(18)9(3)11-6-13(17)10(4)15(19)12(11)7-16/h6-9,17,19H,5H2,1-4H3/t8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.3811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.321 g/mol  logS: -2.32183  SlogP: 2.93742  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.161042  Sterimol/B1: 2.4599  Sterimol/B2: 3.48733  Sterimol/B3: 5.29444
  Sterimol/B4: 5.37547  Sterimol/L: 13.927 
 
 Surface and Volume Properties
  Accessible surface: 493.444  Positive charged surface: 328.06  Negative charged surface: 165.385  Volume: 264.375
  Hydrophobic surface: 287.715  Hydrophilic surface: 205.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.