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PUBCHEM-ZINC05863159

 MMsINC code: MMs03422746
Type: Neutral
Formula: C15H22O4
SMILES:   O1C(OC(CC1(C)C)C)c1cc(OCC)c(O)cc1
InChI:   InChI=1/C15H22O4/c1-5-17-13-8-11(6-7-12(13)16)14-18-10(2)9-15(3,4)19-14/h6-8,10,14,16H,5,9H2,1-4H3/t10-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.337 g/mol  logS: -2.87233  SlogP: 3.489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679767  Sterimol/B1: 3.02702  Sterimol/B2: 3.50718  Sterimol/B3: 3.6678
  Sterimol/B4: 7.32642  Sterimol/L: 14.1729 
 
 Surface and Volume Properties
  Accessible surface: 511.3  Positive charged surface: 352.46  Negative charged surface: 158.841  Volume: 263.5
  Hydrophobic surface: 370.172  Hydrophilic surface: 141.128
 
 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.