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PUBCHEM-ZINC05783206

MMsINC code: MMs03384211

Type: Neutral
Formula: C14H14ClNO
SMILES:   Cl\C(=C\Cc1c(nc2c(cccc2)c1O)C)\C
InChI:   InChI=1/C14H14ClNO/c1-9(15)7-8-11-10(2)16-13-6-4-3-5-12(13)14(11)17/h3-7H,8H2,1-2H3,(H,16,17)/b9-7+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=69.5445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.725 g/mol  logS: -3.3039  SlogP: 4.04279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670368  Sterimol/B1: 2.21029  Sterimol/B2: 2.55269  Sterimol/B3: 4.69671
  Sterimol/B4: 7.20203  Sterimol/L: 13.4949 
 
 Surface and Volume Properties
  Accessible surface: 453.987  Positive charged surface: 240.062  Negative charged surface: 208.778  Volume: 237.125
  Hydrophobic surface: 403.902  Hydrophilic surface: 50.085
 
 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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.