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NCID-ZINC05607695

 MMsINC code: MMs02480101
Type: Neutral
Formula: C20H28O4
SMILES:   O(C(=O)C)C1CCC2C3C(C4C(CC3)C(=O)C(O)=CC4)CCC12C
InChI:   InChI=1/C20H28O4/c1-11(21)24-18-8-6-16-14-3-4-15-12(5-7-17(22)19(15)23)13(14)9-10-20(16,18)2/h7,12-16,18,22H,3-6,8-10H2,1-2H3/t12-,13-,14-,15-,16+,18+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.44 g/mol  logS: -3.79892  SlogP: 3.8015  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.243566  Sterimol/B1: 2.4218  Sterimol/B2: 2.50159  Sterimol/B3: 5.61629
  Sterimol/B4: 8.28898  Sterimol/L: 13.4313 
 
 Surface and Volume Properties
  Accessible surface: 533.445  Positive charged surface: 366.922  Negative charged surface: 166.523  Volume: 324.625
  Hydrophobic surface: 384.375  Hydrophilic surface: 149.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.