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NANOSIN-ZINC04644662

 MMsINC code: MMs02208482
Type: Neutral
Formula: C14H22O6
SMILES:   O(CC)C12CCC(OCC)(CC1)C(C(O)=O)C2C(O)=O
InChI:   InChI=1/C14H22O6/c1-3-19-13-5-7-14(8-6-13,20-4-2)10(12(17)18)9(13)11(15)16/h9-10H,3-8H2,1-2H3,(H,15,16)(H,17,18)/t9-,10-,13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.324 g/mol  logS: -1.13964  SlogP: 1.5262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19996  Sterimol/B1: 2.4812  Sterimol/B2: 3.36083  Sterimol/B3: 4.03434
  Sterimol/B4: 6.40115  Sterimol/L: 13.5351 
 
 Surface and Volume Properties
  Accessible surface: 484.381  Positive charged surface: 350.116  Negative charged surface: 134.265  Volume: 262.75
  Hydrophobic surface: 284.183  Hydrophilic surface: 200.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02208483
NANOSIN-ZINC04644662