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OTAVA-ZINC00149768

MMsINC code: MMs02554803

Type: Neutral
Formula: C15H9ClO3
SMILES:   Clc1ccc(cc1)\C=C/1\Oc2c(ccc(O)c2)C\1=O
InChI:   InChI=1/C15H9ClO3/c16-10-3-1-9(2-4-10)7-14-15(18)12-6-5-11(17)8-13(12)19-14/h1-8,17H/b14-7+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=78.8396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.687 g/mol  logS: -4.92083  SlogP: 3.6618  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0269251  Sterimol/B1: 2.097  Sterimol/B2: 3.42483  Sterimol/B3: 3.48027
  Sterimol/B4: 4.65788  Sterimol/L: 15.751 
 
 Surface and Volume Properties
  Accessible surface: 468.304  Positive charged surface: 227.147  Negative charged surface: 241.157  Volume: 237.5
  Hydrophobic surface: 392.179  Hydrophilic surface: 76.125
 
 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.