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NANOSIN-ZINC04255715

MMsINC code: MMs02204435

Type: Neutral
Formula: C27H15NO5
SMILES:   O1c2cc(OC(=O)c3ccccc3)c3c(c2Nc2c1cccc2)C(=O)c1c(cccc1)C3=O
InChI:   InChI=1/C27H15NO5/c29-25-16-10-4-5-11-17(16)26(30)23-22(25)20(33-27(31)15-8-2-1-3-9-15)14-21-24(23)28-18-12-6-7-13-19(18)32-21/h1-14,28H

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=138.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.419 g/mol  logS: -8.16833  SlogP: 5.5305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376124  Sterimol/B1: 3.48625  Sterimol/B2: 3.59602  Sterimol/B3: 3.83518
  Sterimol/B4: 10.5698  Sterimol/L: 18.3885 
 
 Surface and Volume Properties
  Accessible surface: 670.318  Positive charged surface: 366.359  Negative charged surface: 303.958  Volume: 388.5
  Hydrophobic surface: 594.054  Hydrophilic surface: 76.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.