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PUBCHEM-ZINC05764434

 MMsINC code: MMs03377936
Type: Neutral
Formula: C19H26O3
SMILES:   O(C)c1c2CCC3C4CCC(O)C4(CCC3c2ccc1O)C
InChI:   InChI=1/C19H26O3/c1-19-10-9-12-11-5-7-16(20)18(22-2)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15,17,20-21H,3-4,6,8-10H2,1-2H3/t12-,13-,15+,17+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.414 g/mol  logS: -3.95532  SlogP: 3.61777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07626  Sterimol/B1: 1.97174  Sterimol/B2: 4.11834  Sterimol/B3: 4.76661
  Sterimol/B4: 4.90552  Sterimol/L: 14.6712 
 
 Surface and Volume Properties
  Accessible surface: 513.694  Positive charged surface: 389.695  Negative charged surface: 124  Volume: 303.125
  Hydrophobic surface: 407.63  Hydrophilic surface: 106.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.