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NCID-ZINC05809206

 MMsINC code: MMs02499092
Type: Ionized
Formula: C21H15NO5-2
SMILES:   O=C/1/C(/CNC\C\1=C/c1ccc(cc1)C(=O)[O-])=C\c1ccc(cc1)C(=O)[O-
]
InChI:   InChI=1/C21H17NO5/c23-19-17(9-13-1-5-15(6-2-13)20(24)25)11-22-12-18(19)10-14-3-7-16(8-4-14)21(26)27/h1-10,22H,11-12H2,(H,24,25)(H,26,27)/p-2/b17-9+,18-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.353 g/mol  logS: -4.86399  SlogP: 0.0529  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0274408  Sterimol/B1: 2.10119  Sterimol/B2: 3.00518  Sterimol/B3: 4.44134
  Sterimol/B4: 4.72124  Sterimol/L: 21.1539 
 
 Surface and Volume Properties
  Accessible surface: 613.7  Positive charged surface: 296.681  Negative charged surface: 317.019  Volume: 333.75
  Hydrophobic surface: 359.361  Hydrophilic surface: 254.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  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: 1
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Parent related molecule:


MMs02499091
NCID-ZINC05809206