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PUBCHEM-ZINC05166332

 MMsINC code: MMs03218848
Type: Neutral
Formula: C18H16O2
SMILES:   O(C(=O)C)C1C2C(CC=C1)c1c3c2cccc3ccc1
InChI:   InChI=1/C18H16O2/c1-11(19)20-16-10-4-8-14-13-7-2-5-12-6-3-9-15(17(12)13)18(14)16/h2-7,9-10,14,16,18H,8H2,1H3/t14-,16+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.324 g/mol  logS: -4.49634  SlogP: 3.9122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172211  Sterimol/B1: 2.12035  Sterimol/B2: 3.36919  Sterimol/B3: 5.09169
  Sterimol/B4: 7.11018  Sterimol/L: 12.1307 
 
 Surface and Volume Properties
  Accessible surface: 482.661  Positive charged surface: 283.841  Negative charged surface: 189.693  Volume: 261.875
  Hydrophobic surface: 423.578  Hydrophilic surface: 59.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.