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ASINEX-ZINC01060761

 MMsINC code: MMs00228314
Type: Neutral
Formula: C26H21NO4
SMILES:   O(C)c1cc(N2C(=O)C3C(C4c5c(cccc5)C3(c3c4cccc3)CO)C2=O)ccc1
InChI:   InChI=1/C26H21NO4/c1-31-16-8-6-7-15(13-16)27-24(29)22-21-17-9-2-4-11-19(17)26(14-28,23(22)25(27)30)20-12-5-3-10-18(20)21/h2-13,21-23,28H,14H2,1H3/t21-,22-,23+,26+/m1/s1

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Potential Energy
Epot(MMFF94)=138.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.457 g/mol  logS: -4.90515  SlogP: 3.2383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158316  Sterimol/B1: 3.04036  Sterimol/B2: 4.02896  Sterimol/B3: 5.53567
  Sterimol/B4: 6.6523  Sterimol/L: 17.425 
 
 Surface and Volume Properties
  Accessible surface: 617.251  Positive charged surface: 394.169  Negative charged surface: 223.082  Volume: 381.625
  Hydrophobic surface: 519.498  Hydrophilic surface: 97.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.