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OTAVA-ZINC01792086

 MMsINC code: MMs02563731
Type: Neutral
Formula: C27H21ClN2O3
SMILES:   Clc1cc/2c(OC(=C\C\2=N/C(Cc2c3c([nH]c2)cccc3)C(O)=O)c2ccc(cc2
)C)cc1
InChI:   InChI=1/C27H21ClN2O3/c1-16-6-8-17(9-7-16)26-14-23(21-13-19(28)10-11-25(21)33-26)30-24(27(31)32)12-18-15-29-22-5-3-2-4-20(18)22/h2-11,13-15,24,29H,12H2,1H3,(H,31,32)/b30-23-/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.929 g/mol  logS: -7.96658  SlogP: 6.04819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167069  Sterimol/B1: 4.39226  Sterimol/B2: 5.17385  Sterimol/B3: 6.15257
  Sterimol/B4: 6.29099  Sterimol/L: 16.2176 
 
 Surface and Volume Properties
  Accessible surface: 689.179  Positive charged surface: 369.433  Negative charged surface: 317.209  Volume: 421.5
  Hydrophobic surface: 559.572  Hydrophilic surface: 129.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02563732
OTAVA-ZINC01792086