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PUBCHEM-ZINC01060786

 MMsINC code: MMs02762521
Type: Neutral
Formula: C26H20ClNO3
SMILES:   Clc1cc(N2C(=O)C3C(C4c5c(cccc5)C3(c3c4cccc3)CO)C2=O)ccc1C
InChI:   InChI=1/C26H20ClNO3/c1-14-10-11-15(12-20(14)27)28-24(30)22-21-16-6-2-4-8-18(16)26(13-29,23(22)25(28)31)19-9-5-3-7-17(19)21/h2-12,21-23,29H,13H2,1H3/t21-,22-,23-,26+/m1/s1

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Potential Energy
Epot(MMFF94)=181.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.903 g/mol  logS: -5.74953  SlogP: 4.19152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195798  Sterimol/B1: 4.31705  Sterimol/B2: 5.18734  Sterimol/B3: 5.49178
  Sterimol/B4: 5.5728  Sterimol/L: 16.0523 
 
 Surface and Volume Properties
  Accessible surface: 637.62  Positive charged surface: 333.303  Negative charged surface: 304.317  Volume: 389
  Hydrophobic surface: 548.149  Hydrophilic surface: 89.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.