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PUBCHEM-ZINC06863609

 MMsINC code: MMs03881843
Type: Neutral
Formula: C20H11NO7
SMILES:   O1C2(C3C(Oc4c2ccc(O)c4)=CC(=O)C=C3)c2c(ccc([N+](=O)[O-])c2)C
1=O
InChI:   InChI=1/C20H11NO7/c22-11-2-5-14-17(8-11)27-18-9-12(23)3-6-15(18)20(14)16-7-10(21(25)26)1-4-13(16)19(24)28-20/h1-9,14,23H/t14-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.308 g/mol  logS: -5.91848  SlogP: 3.0573  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.227745  Sterimol/B1: 4.69206  Sterimol/B2: 5.02746  Sterimol/B3: 6.30365
  Sterimol/B4: 6.41735  Sterimol/L: 12.763 
 
 Surface and Volume Properties
  Accessible surface: 544.636  Positive charged surface: 238.647  Negative charged surface: 305.99  Volume: 308
  Hydrophobic surface: 300.144  Hydrophilic surface: 244.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.