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NCID-ZINC04901057

 MMsINC code: MMs02415385
Type: Neutral
Formula: C31H23ClN4O7
SMILES:   Clc1ncnc2n(cnc12)C1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(
=O)c1ccccc1
InChI:   InChI=1/C31H23ClN4O7/c32-26-23-27(34-17-33-26)36(18-35-23)28-25(43-31(39)21-14-8-3-9-15-21)24(42-30(38)20-12-6-2-7-13-20)22(41-28)16-40-29(37)19-10-4-1-5-11-19/h1-15,17-18,22,24-25,28H,16H2/t22-,24-,25+,28-/m1/s1

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Potential Energy
Epot(MMFF94)=161.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 598.999 g/mol  logS: -9.11192  SlogP: 4.7808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182114  Sterimol/B1: 2.52615  Sterimol/B2: 5.67003  Sterimol/B3: 6.12152
  Sterimol/B4: 13.6933  Sterimol/L: 18.9021 
 
 Surface and Volume Properties
  Accessible surface: 901.348  Positive charged surface: 481.993  Negative charged surface: 419.355  Volume: 525.875
  Hydrophobic surface: 741.982  Hydrophilic surface: 159.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.