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ENAMINE-ZINC03407317

 MMsINC code: MMs01423615
Type: Neutral
Formula: C10H10NO3-
SMILES:   O=C(Nc1cc(C)c(cc1)C)C(=O)[O-]
InChI:   InChI=1/C10H11NO3/c1-6-3-4-8(5-7(6)2)11-9(12)10(13)14/h3-5H,1-2H3,(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)=59.9131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.194 g/mol  logS: -2.7911  SlogP: -0.00816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158126  Sterimol/B1: 2.37999  Sterimol/B2: 2.38012  Sterimol/B3: 3.1749
  Sterimol/B4: 5.30634  Sterimol/L: 12.9041 
 
 Surface and Volume Properties
  Accessible surface: 388.452  Positive charged surface: 194.012  Negative charged surface: 194.44  Volume: 182.875
  Hydrophobic surface: 243.472  Hydrophilic surface: 144.98
 
 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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Ions/Tautomers related molecules


MMs01423616
ENAMINE-ZINC03407317