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ENAMINE-ZINC03246492

 MMsINC code: MMs01328020
Type: Neutral
Formula: C9H10NO3-
SMILES:   OCCNc1ccccc1C(=O)[O-]
InChI:   InChI=1/C9H11NO3/c11-6-5-10-8-4-2-1-3-7(8)9(12)13/h1-4,10-11H,5-6H2,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.183 g/mol  logS: -1.20865  SlogP: -0.5457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403465  Sterimol/B1: 2.65486  Sterimol/B2: 2.81542  Sterimol/B3: 3.58376
  Sterimol/B4: 5.70006  Sterimol/L: 11.4189 
 
 Surface and Volume Properties
  Accessible surface: 367.23  Positive charged surface: 212.552  Negative charged surface: 154.679  Volume: 168.375
  Hydrophobic surface: 246.276  Hydrophilic surface: 120.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs01328021
ENAMINE-ZINC03246492