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NCID-ZINC05004262

 MMsINC code: MMs02426507
Type: Neutral
Formula: C17H28O7
SMILES:   O(C(=O)C(C(C(C(=O)C)C(OCC)=O)CCCCO)C(=O)C)CC
InChI:   InChI=1/C17H28O7/c1-5-23-16(21)14(11(3)19)13(9-7-8-10-18)15(12(4)20)17(22)24-6-2/h13-15,18H,5-10H2,1-4H3/t14-,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.404 g/mol  logS: -2.04423  SlogP: 1.3018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738134  Sterimol/B1: 3.37413  Sterimol/B2: 3.90975  Sterimol/B3: 5.49681
  Sterimol/B4: 6.38625  Sterimol/L: 16.447 
 
 Surface and Volume Properties
  Accessible surface: 613.452  Positive charged surface: 434.767  Negative charged surface: 178.685  Volume: 333.125
  Hydrophobic surface: 429.086  Hydrophilic surface: 184.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.