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NCID-ZINC04742462

 MMsINC code: MMs02399086
Type: Neutral
Formula: C19H26O4
SMILES:   O1C2(C(C3C(CC2)C2(C(CC3O)=CC(=O)CC2)C)CCC1=O)C
InChI:   InChI=1/C19H26O4/c1-18-7-5-12(20)9-11(18)10-15(21)17-13(18)6-8-19(2)14(17)3-4-16(22)23-19/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14+,15+,17+,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.413 g/mol  logS: -2.83248  SlogP: 2.7847  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.207787  Sterimol/B1: 2.29694  Sterimol/B2: 3.86616  Sterimol/B3: 5.36122
  Sterimol/B4: 5.4042  Sterimol/L: 14.106 
 
 Surface and Volume Properties
  Accessible surface: 490.962  Positive charged surface: 325.156  Negative charged surface: 165.806  Volume: 305
  Hydrophobic surface: 327.785  Hydrophilic surface: 163.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.