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ASINEX-ZINC00844589

 MMsINC code: MMs00189385
Type: Neutral
Formula: C29H19Cl2NO7
SMILES:   Clc1c(N2C(=O)C3C(C(OC34C(=O)c3c(cccc3)C4=O)c3ccc(cc3)C(OCC)=
O)C2=O)cccc1Cl
InChI:   InChI=1/C29H19Cl2NO7/c1-2-38-28(37)15-12-10-14(11-13-15)23-20-21(27(36)32(26(20)35)19-9-5-8-18(30)22(19)31)29(39-23)24(33)16-6-3-4-7-17(16)25(29)34/h3-13,20-21,23H,2H2,1H3/t20-,21-,23+/m0/s1

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Potential Energy
Epot(MMFF94)=126.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 564.377 g/mol  logS: -8.31999  SlogP: 4.9607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068838  Sterimol/B1: 4.31884  Sterimol/B2: 4.33447  Sterimol/B3: 6.79889
  Sterimol/B4: 8.21031  Sterimol/L: 19.1841 
 
 Surface and Volume Properties
  Accessible surface: 784.21  Positive charged surface: 370.056  Negative charged surface: 414.154  Volume: 474.875
  Hydrophobic surface: 625.31  Hydrophilic surface: 158.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.