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PUBCHEM-ZINC05581722

MMsINC code: MMs03313546

Type: Ionized
Formula: C27H22N3O7-
SMILES:   O1C(CO)C(O)C(O)C([O-])C1n1c2c(c3c(c4c5c([nH]c24)cccc5)C(=O)N
(C)C3=O)c2c1cccc2
InChI:   InChI=1/C27H22N3O7/c1-29-25(35)18-16-11-6-2-4-8-13(11)28-20(16)21-17(19(18)26(29)36)12-7-3-5-9-14(12)30(21)27-24(34)23(33)22(32)15(10-31)37-27/h2-9,15,22-24,27-28,31-33H,10H2,1H3/q-1/t15-,22+,23+,24-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=91.4918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.487 g/mol  logS: -5.53547  SlogP: 2.1609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100973  Sterimol/B1: 4.35568  Sterimol/B2: 4.43778  Sterimol/B3: 4.64852
  Sterimol/B4: 10.4366  Sterimol/L: 15.4401 
 
 Surface and Volume Properties
  Accessible surface: 693.858  Positive charged surface: 406.129  Negative charged surface: 265.146  Volume: 433.5
  Hydrophobic surface: 503.867  Hydrophilic surface: 189.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 5
 
 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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MMs03313545
PUBCHEM-ZINC05581722