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CHEMSTAR-ZINC04119543

 MMsINC code: MMs01106517
Type: Neutral
Formula: C27H18ClNO5
SMILES:   Clc1ccccc1N1C(=O)C2C(C(OC23C(=O)c2c(cccc2)C3=O)c2ccc(cc2)C)C
1=O
InChI:   InChI=1/C27H18ClNO5/c1-14-10-12-15(13-11-14)22-20-21(26(33)29(25(20)32)19-9-5-4-8-18(19)28)27(34-22)23(30)16-6-2-3-7-17(16)24(27)31/h2-13,20-22H,1H3/t20-,21+,22-/m1/s1

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Potential Energy
Epot(MMFF94)=147.349 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: 0.157882  Sterimol/B1: 3.08984  Sterimol/B2: 5.45192  Sterimol/B3: 7.35661
  Sterimol/B4: 7.92258  Sterimol/L: 14.5891 
 
 Surface and Volume Properties
  Accessible surface: 679.398  Positive charged surface: 329.614  Negative charged surface: 349.784  Volume: 413.75
  Hydrophobic surface: 575.608  Hydrophilic surface: 103.79
 
 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.