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IFLAB-ZINC02701458

 MMsINC code: MMs01996231
Type: Ionized
Formula: C10H10NO3-
SMILES:   O=C(Nc1ccc(cc1)C)CC(=O)[O-]
InChI:   InChI=1/C10H11NO3/c1-7-2-4-8(5-3-7)11-9(12)6-10(13)14/h2-5H,6H2,1H3,(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)=4.26385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.194 g/mol  logS: -2.1991  SlogP: 0.07352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171279  Sterimol/B1: 2.52631  Sterimol/B2: 2.76193  Sterimol/B3: 3.62593
  Sterimol/B4: 3.93341  Sterimol/L: 13.2716 
 
 Surface and Volume Properties
  Accessible surface: 393.924  Positive charged surface: 206.437  Negative charged surface: 187.487  Volume: 181.875
  Hydrophobic surface: 260.966  Hydrophilic surface: 132.958
 
 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:


MMs01996230
IFLAB-ZINC02701458