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NCID-ZINC01757415

MMsINC code: MMs02365396

Type: Neutral
Formula: C23H22O4
SMILES:   O(C(OCc1ccccc1)=O)c1cc(CC=C(C)C)c(O)c2c1cccc2
InChI:   InChI=1/C23H22O4/c1-16(2)12-13-18-14-21(19-10-6-7-11-20(19)22(18)24)27-23(25)26-15-17-8-4-3-5-9-17/h3-12,14,24H,13,15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=98.5603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.425 g/mol  logS: -6.91065  SlogP: 6.03607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475878  Sterimol/B1: 2.44525  Sterimol/B2: 2.89404  Sterimol/B3: 4.32211
  Sterimol/B4: 10.6217  Sterimol/L: 18.3737 
 
 Surface and Volume Properties
  Accessible surface: 669.336  Positive charged surface: 391.7  Negative charged surface: 268.425  Volume: 362.75
  Hydrophobic surface: 573.021  Hydrophilic surface: 96.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.