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CHEMSTAR-ZINC04178688

 MMsINC code: MMs01110236
Type: Neutral
Formula: C28H20ClNO5
SMILES:   Clc1cc(ccc1)C1OC2(C3C1C(=O)N(C3=O)c1ccc(cc1)CC)C(=O)c1c(cccc
1)C2=O
InChI:   InChI=1/C28H20ClNO5/c1-2-15-10-12-18(13-11-15)30-26(33)21-22(27(30)34)28(35-23(21)16-6-5-7-17(29)14-16)24(31)19-8-3-4-9-20(19)25(28)32/h3-14,21-23H,2H2,1H3/t21-,22+,23-/m1/s1

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Potential Energy
Epot(MMFF94)=134.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.923 g/mol  logS: -7.8659  SlogP: 4.69297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105144  Sterimol/B1: 3.73048  Sterimol/B2: 5.12037  Sterimol/B3: 5.65075
  Sterimol/B4: 9.60435  Sterimol/L: 16.8109 
 
 Surface and Volume Properties
  Accessible surface: 706.771  Positive charged surface: 339.242  Negative charged surface: 367.53  Volume: 427.875
  Hydrophobic surface: 576.166  Hydrophilic surface: 130.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.