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NCID-ZINC04353668

MMsINC code: MMs02383892

Type: Neutral
Formula: C17H16O2
SMILES:   O=C(C(Cc1ccccc1)C(=O)C)c1ccccc1
InChI:   InChI=1/C17H16O2/c1-13(18)16(12-14-8-4-2-5-9-14)17(19)15-10-6-3-7-11-15/h2-11,16H,12H2,1H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=67.6541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.313 g/mol  logS: -3.61435  SlogP: 3.31717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151811  Sterimol/B1: 2.21161  Sterimol/B2: 2.90346  Sterimol/B3: 5.50062
  Sterimol/B4: 5.83019  Sterimol/L: 14.5707 
 
 Surface and Volume Properties
  Accessible surface: 486.949  Positive charged surface: 260.519  Negative charged surface: 226.43  Volume: 258.75
  Hydrophobic surface: 437.791  Hydrophilic surface: 49.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02383893
NCID-ZINC04353668


MMs02383895
NCID-ZINC04353668


MMs02383896
NCID-ZINC04353668


MMs02383894
NCID-ZINC04353668