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PUBCHEM-ZINC05428045

 MMsINC code: MMs03267538
Type: Ionized
Formula: C10H10NO3-
SMILES:   O=C([O-])c1ccc(NC(=O)CC)cc1
InChI:   InChI=1/C10H11NO3/c1-2-9(12)11-8-5-3-7(4-6-8)10(13)14/h3-6H,2H2,1H3,(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)=26.6924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.194 g/mol  logS: -2.02595  SlogP: 0.3986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120919  Sterimol/B1: 2.37176  Sterimol/B2: 2.37187  Sterimol/B3: 3.27334
  Sterimol/B4: 4.34372  Sterimol/L: 14.2364 
 
 Surface and Volume Properties
  Accessible surface: 397.558  Positive charged surface: 211.949  Negative charged surface: 185.609  Volume: 182.625
  Hydrophobic surface: 240.062  Hydrophilic surface: 157.496
 
 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:


MMs03267537
PUBCHEM-ZINC05428045