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NANOSIN-ZINC04747988

 MMsINC code: MMs02211377
Type: Neutral
Formula: C15H24O4
SMILES:   O1C2C(CCC3(C)C2(O)C(CCC3O)C)C(C)C1=O
InChI:   InChI=1/C15H24O4/c1-8-4-5-11(16)14(3)7-6-10-9(2)13(17)19-12(10)15(8,14)18/h8-12,16,18H,4-7H2,1-3H3/t8-,9+,10+,11-,12+,14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.353 g/mol  logS: -1.68889  SlogP: 1.4861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23128  Sterimol/B1: 2.46015  Sterimol/B2: 2.80893  Sterimol/B3: 4.90248
  Sterimol/B4: 6.69409  Sterimol/L: 12.3856 
 
 Surface and Volume Properties
  Accessible surface: 439.594  Positive charged surface: 313.032  Negative charged surface: 126.562  Volume: 259.75
  Hydrophobic surface: 275.839  Hydrophilic surface: 163.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.