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PUBCHEM-ZINC06763823

 MMsINC code: MMs03857357
Type: Ionized
Formula: C20H16NO4-
SMILES:   O1c2c(C=C(\C=C/C(=O)Nc3cc(ccc3)C(=O)[O-])C1C)cccc2
InChI:   InChI=1/C20H17NO4/c1-13-14(11-15-5-2-3-8-18(15)25-13)9-10-19(22)21-17-7-4-6-16(12-17)20(23)24/h2-13H,1H3,(H,21,22)(H,23,24)/p-1/b10-9-/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.351 g/mol  logS: -5.13238  SlogP: 2.4093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10155  Sterimol/B1: 2.7022  Sterimol/B2: 3.15038  Sterimol/B3: 5.32309
  Sterimol/B4: 7.7762  Sterimol/L: 16.3519 
 
 Surface and Volume Properties
  Accessible surface: 581.465  Positive charged surface: 310.968  Negative charged surface: 270.496  Volume: 319
  Hydrophobic surface: 432.927  Hydrophilic surface: 148.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03857356
PUBCHEM-ZINC06763823