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ACROSORGANICS-ZINC00057097

 MMsINC code: MMs00003397
Type: Neutral
Formula: C13H9F2NO4
SMILES:   Fc1c2OCC(N3C=C(C(O)=O)C(=O)c(cc1F)c23)C
InChI:   InChI=1/C13H9F2NO4/c1-5-4-20-12-9(15)8(14)2-6-10(12)16(5)3-7(11(6)17)13(18)19/h2-3,5H,4H2,1H3,(H,18,19)/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.214 g/mol  logS: -3.16043  SlogP: 1.7169  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0397962  Sterimol/B1: 2.41459  Sterimol/B2: 2.57405  Sterimol/B3: 3.19931
  Sterimol/B4: 8.67087  Sterimol/L: 12.2308 
 
 Surface and Volume Properties
  Accessible surface: 430.442  Positive charged surface: 240.543  Negative charged surface: 189.899  Volume: 221.125
  Hydrophobic surface: 273.046  Hydrophilic surface: 157.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00003398
ACROSORGANICS-ZINC00057097