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IBS-ZINC04029845

MMsINC code: MMs01876073

Type: Neutral
Formula: C14H18O5
SMILES:   O1C2C(OC(OC2)c2ccccc2)CC(O)C1OC
InChI:   InChI=1/C14H18O5/c1-16-14-10(15)7-11-12(19-14)8-17-13(18-11)9-5-3-2-4-6-9/h2-6,10-15H,7-8H2,1H3/t10-,11+,12-,13+,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=78.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.293 g/mol  logS: -1.98737  SlogP: 1.3184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137156  Sterimol/B1: 2.97131  Sterimol/B2: 3.04174  Sterimol/B3: 4.46763
  Sterimol/B4: 5.65082  Sterimol/L: 13.0831 
 
 Surface and Volume Properties
  Accessible surface: 468.592  Positive charged surface: 338.592  Negative charged surface: 130  Volume: 247.25
  Hydrophobic surface: 380.719  Hydrophilic surface: 87.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.