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PUBCHEM-ZINC02145007

 MMsINC code: MMs02876576
Type: Neutral
Formula: C17H14O5
SMILES:   O1C2C(c3c1cc1OCOc1c3)COc1cc(OC)ccc12
InChI:   InChI=1/C17H14O5/c1-18-9-2-3-10-13(4-9)19-7-12-11-5-15-16(21-8-20-15)6-14(11)22-17(10)12/h2-6,12,17H,7-8H2,1H3/t12-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.294 g/mol  logS: -3.46629  SlogP: 3.1291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030347  Sterimol/B1: 2.4914  Sterimol/B2: 3.5031  Sterimol/B3: 4.01406
  Sterimol/B4: 5.19816  Sterimol/L: 17.5935 
 
 Surface and Volume Properties
  Accessible surface: 510.568  Positive charged surface: 362.588  Negative charged surface: 147.98  Volume: 264.5
  Hydrophobic surface: 425.749  Hydrophilic surface: 84.819
 
 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.