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MDPI-ZINC04235504

MMsINC code: MMs02184435

Type: Neutral
Formula: C12H13NO3
SMILES:   Oc1ccc(NC=C(C(=O)C)C(=O)C)cc1
InChI:   InChI=1/C12H13NO3/c1-8(14)12(9(2)15)7-13-10-3-5-11(16)6-4-10/h3-7,13,16H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.6111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.24 g/mol  logS: -1.77897  SlogP: 1.866  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0251267  Sterimol/B1: 2.4021  Sterimol/B2: 2.48404  Sterimol/B3: 3.86765
  Sterimol/B4: 6.00926  Sterimol/L: 13.8141 
 
 Surface and Volume Properties
  Accessible surface: 436.194  Positive charged surface: 231.674  Negative charged surface: 204.521  Volume: 210.625
  Hydrophobic surface: 306.458  Hydrophilic surface: 129.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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: no related molecules available.