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ASINEX-ZINC00084470

 MMsINC code: MMs00071975
Type: Ionized
Formula: C13H12NO3-
SMILES:   Oc1c2NC(C3C(C=CC3)c2ccc1)C(=O)[O-]
InChI:   InChI=1/C13H13NO3/c15-10-6-2-5-8-7-3-1-4-9(7)12(13(16)17)14-11(8)10/h1-3,5-7,9,12,14-15H,4H2,(H,16,17)/p-1/t7-,9-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.243 g/mol  logS: -1.74702  SlogP: 0.5959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240748  Sterimol/B1: 3.08718  Sterimol/B2: 3.67851  Sterimol/B3: 4.08684
  Sterimol/B4: 6.86177  Sterimol/L: 10.7548 
 
 Surface and Volume Properties
  Accessible surface: 405.804  Positive charged surface: 231.289  Negative charged surface: 174.515  Volume: 211
  Hydrophobic surface: 242.606  Hydrophilic surface: 163.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs00071974
ASINEX-ZINC00084470