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MDPI-ZINC03845557

 MMsINC code: MMs02178895
Type: Ionized
Formula: C10H8NO3-
SMILES:   O=C1Nc2cc(ccc2C1)CC(=O)[O-]
InChI:   InChI=1/C10H9NO3/c12-9-5-7-2-1-6(4-10(13)14)3-8(7)11-9/h1-3H,4-5H2,(H,11,12)(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.178 g/mol  logS: -2.06216  SlogP: -0.52646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606633  Sterimol/B1: 2.55141  Sterimol/B2: 2.89073  Sterimol/B3: 3.64443
  Sterimol/B4: 5.11641  Sterimol/L: 12.2179 
 
 Surface and Volume Properties
  Accessible surface: 373.404  Positive charged surface: 202.845  Negative charged surface: 170.559  Volume: 170.875
  Hydrophobic surface: 199.816  Hydrophilic surface: 173.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs02178894
MDPI-ZINC03845557