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PUBCHEM-ZINC00668115

 MMsINC code: MMs02723948
Type: Neutral
Formula: C26H20ClNO3
SMILES:   Clc1cc(N2C(=O)C3C(C4c5c(cccc5)C3(c3c4cccc3)C(O)C)C2=O)ccc1
InChI:   InChI=1/C26H20ClNO3/c1-14(29)26-19-11-4-2-9-17(19)21(18-10-3-5-12-20(18)26)22-23(26)25(31)28(24(22)30)16-8-6-7-15(27)13-16/h2-14,21-23,29H,1H3/t14-,21-,22-,23+,26+/m1/s1

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Potential Energy
Epot(MMFF94)=164.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.903 g/mol  logS: -5.91627  SlogP: 4.2716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238389  Sterimol/B1: 2.2714  Sterimol/B2: 3.70665  Sterimol/B3: 6.51634
  Sterimol/B4: 7.07971  Sterimol/L: 16.1321 
 
 Surface and Volume Properties
  Accessible surface: 603.277  Positive charged surface: 301.023  Negative charged surface: 302.254  Volume: 385.375
  Hydrophobic surface: 502.245  Hydrophilic surface: 101.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.