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PUBCHEM-ZINC06067704

 MMsINC code: MMs03520652
Type: Neutral
Formula: C19H26O4
SMILES:   O(C)c1cc2C3C(C4CC(O)C(O)C4(CC3)C)CCc2cc1O
InChI:   InChI=1/C19H26O4/c1-19-6-5-11-12(14(19)9-16(21)18(19)22)4-3-10-7-15(20)17(23-2)8-13(10)11/h7-8,11-12,14,16,18,20-22H,3-6,9H2,1-2H3/t11-,12+,14-,16+,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.413 g/mol  logS: -3.86446  SlogP: 2.58857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835055  Sterimol/B1: 1.969  Sterimol/B2: 3.79353  Sterimol/B3: 4.81069
  Sterimol/B4: 5.97329  Sterimol/L: 14.3186 
 
 Surface and Volume Properties
  Accessible surface: 530.938  Positive charged surface: 407.976  Negative charged surface: 122.961  Volume: 307.75
  Hydrophobic surface: 369.648  Hydrophilic surface: 161.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.