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ASINEX-ZINC00851554

 MMsINC code: MMs00192765
Type: Neutral
Formula: C27H18ClNO5
SMILES:   Clc1cc(N2C(=O)C3C(C(OC34C(=O)c3c(cccc3)C4=O)c3ccc(cc3)C)C2=O
)ccc1
InChI:   InChI=1/C27H18ClNO5/c1-14-9-11-15(12-10-14)22-20-21(26(33)29(25(20)32)17-6-4-5-16(28)13-17)27(34-22)23(30)18-7-2-3-8-19(18)24(27)31/h2-13,20-22H,1H3/t20-,21-,22+/m0/s1

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Potential Energy
Epot(MMFF94)=106.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.896 g/mol  logS: -7.35068  SlogP: 4.43902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118589  Sterimol/B1: 4.27814  Sterimol/B2: 4.54247  Sterimol/B3: 6.82652
  Sterimol/B4: 7.339  Sterimol/L: 15.5551 
 
 Surface and Volume Properties
  Accessible surface: 697.277  Positive charged surface: 329.725  Negative charged surface: 367.552  Volume: 414.25
  Hydrophobic surface: 592.798  Hydrophilic surface: 104.479
 
 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.