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NCID-ZINC01646910

 MMsINC code: MMs02287539
Type: Neutral
Formula: C14H18O7
SMILES:   O1C(C(OC(=O)C)=C(OCC=C)C1=O)C1OC(OC1)(C)C
InChI:   InChI=1/C14H18O7/c1-5-6-17-12-11(19-8(2)15)10(20-13(12)16)9-7-18-14(3,4)21-9/h5,9-10H,1,6-7H2,2-4H3/t9-,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.291 g/mol  logS: -2.77006  SlogP: 1.0406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196542  Sterimol/B1: 2.56223  Sterimol/B2: 3.30942  Sterimol/B3: 5.60483
  Sterimol/B4: 7.32062  Sterimol/L: 13.4442 
 
 Surface and Volume Properties
  Accessible surface: 530.182  Positive charged surface: 324.993  Negative charged surface: 205.189  Volume: 272.625
  Hydrophobic surface: 324.807  Hydrophilic surface: 205.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.