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PUBCHEM-ZINC02933770

MMsINC code: MMs02962172

Type: Ionized
Formula: C27H17N2O4-
SMILES:   o1c2c(nc1-c1cc(NC(=O)c3ccccc3-c3ccccc3C(=O)[O-])ccc1)cccc2
InChI:   InChI=1/C27H18N2O4/c30-25(21-12-3-1-10-19(21)20-11-2-4-13-22(20)27(31)32)28-18-9-7-8-17(16-18)26-29-23-14-5-6-15-24(23)33-26/h1-16H,(H,28,30)(H,31,32)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=82.3101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.443 g/mol  logS: -9.32677  SlogP: 4.7776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153157  Sterimol/B1: 2.9583  Sterimol/B2: 3.69868  Sterimol/B3: 6.40407
  Sterimol/B4: 7.6817  Sterimol/L: 18.2345 
 
 Surface and Volume Properties
  Accessible surface: 688.598  Positive charged surface: 349.601  Negative charged surface: 338.997  Volume: 405.25
  Hydrophobic surface: 571.124  Hydrophilic surface: 117.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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MMs02962171
PUBCHEM-ZINC02933770