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NCID-ZINC01593366

 MMsINC code: MMs02247732
Type: Neutral
Formula: C20H16O4
SMILES:   O(C(=O)C(=Cc1c2c(cc3c1cccc3)cccc2)C(OC)=O)C
InChI:   InChI=1/C20H16O4/c1-23-19(21)18(20(22)24-2)12-17-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17/h3-12H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.344 g/mol  logS: -6.44595  SlogP: 3.7224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183719  Sterimol/B1: 2.20576  Sterimol/B2: 5.09122  Sterimol/B3: 6.34798
  Sterimol/B4: 7.14876  Sterimol/L: 14.1952 
 
 Surface and Volume Properties
  Accessible surface: 551.391  Positive charged surface: 362.84  Negative charged surface: 174.507  Volume: 305.125
  Hydrophobic surface: 499.533  Hydrophilic surface: 51.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.