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ASINEX-ZINC04155968

 MMsINC code: MMs00311398
Type: Neutral
Formula: C12H15NO4
SMILES:   O=C1N(C(C(O)=O)C)C(=O)C2C1C1CC2CC1
InChI:   InChI=1/C12H15NO4/c1-5(12(16)17)13-10(14)8-6-2-3-7(4-6)9(8)11(13)15/h5-9H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,8+,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.255 g/mol  logS: -2.02528  SlogP: 0.4906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171347  Sterimol/B1: 2.51252  Sterimol/B2: 3.357  Sterimol/B3: 4.58489
  Sterimol/B4: 5.0072  Sterimol/L: 11.641 
 
 Surface and Volume Properties
  Accessible surface: 415.689  Positive charged surface: 265.589  Negative charged surface: 150.1  Volume: 213.875
  Hydrophobic surface: 252.508  Hydrophilic surface: 163.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs00311399
ASINEX-ZINC04155968