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PUBCHEM-ZINC00901095

MMsINC code: MMs02742255

Type: Neutral
Formula: C20H18O5
SMILES:   O1c2c(C=CC1(C)C)c1OCC3(O)C(Oc4c3ccc(O)c4)c1cc2
InChI:   InChI=1/C20H18O5/c1-19(2)8-7-12-15(25-19)6-4-13-17(12)23-10-20(22)14-5-3-11(21)9-16(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=112.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.359 g/mol  logS: -4.29331  SlogP: 3.6971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808161  Sterimol/B1: 3.82502  Sterimol/B2: 3.92195  Sterimol/B3: 4.0929
  Sterimol/B4: 4.15239  Sterimol/L: 16.6174 
 
 Surface and Volume Properties
  Accessible surface: 555.874  Positive charged surface: 355.23  Negative charged surface: 200.645  Volume: 312.25
  Hydrophobic surface: 404.865  Hydrophilic surface: 151.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.