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NCID-ZINC01557471

MMsINC code: MMs02220647

Type: Neutral
Formula: C17H14O2
SMILES:   O=C1CCCC(=O)c2c(-c3c1cccc3)cccc2
InChI:   InChI=1/C17H14O2/c18-16-10-5-11-17(19)15-9-4-2-7-13(15)12-6-1-3-8-14(12)16/h1-4,6-9H,5,10-11H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=82.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.297 g/mol  logS: -4.53553  SlogP: 3.9029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21589  Sterimol/B1: 3.29039  Sterimol/B2: 3.35245  Sterimol/B3: 4.9675
  Sterimol/B4: 6.45164  Sterimol/L: 11.9864 
 
 Surface and Volume Properties
  Accessible surface: 444.542  Positive charged surface: 246.248  Negative charged surface: 196.909  Volume: 246.625
  Hydrophobic surface: 384.199  Hydrophilic surface: 60.343
 
 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.