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NCID-ZINC05029410

 MMsINC code: MMs02430113
Type: Neutral
Formula: C19H26O4
SMILES:   O1C23CC(OC(=O)C)CCC2C2C(C4CCC(=O)C4(CC2)C)C13
InChI:   InChI=1/C19H26O4/c1-10(20)22-11-3-4-13-12-7-8-18(2)14(5-6-15(18)21)16(12)17-19(13,9-11)23-17/h11-14,16-17H,3-9H2,1-2H3/t11-,12+,13-,14-,16-,17-,18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.413 g/mol  logS: -2.89382  SlogP: 2.881  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.176545  Sterimol/B1: 3.41305  Sterimol/B2: 3.64854  Sterimol/B3: 4.33824
  Sterimol/B4: 5.82222  Sterimol/L: 14.995 
 
 Surface and Volume Properties
  Accessible surface: 515.504  Positive charged surface: 339.451  Negative charged surface: 176.053  Volume: 304.75
  Hydrophobic surface: 402.296  Hydrophilic surface: 113.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.