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IFLAB-ZINC00150012

 MMsINC code: MMs01976090
Type: Neutral
Formula: C13H13NO4
SMILES:   O=C1N(C(CC)C)C(=O)c2c1cc(cc2)C(O)=O
InChI:   InChI=1/C13H13NO4/c1-3-7(2)14-11(15)9-5-4-8(13(17)18)6-10(9)12(14)16/h4-7H,3H2,1-2H3,(H,17,18)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.25 g/mol  logS: -2.76032  SlogP: 1.7793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114078  Sterimol/B1: 2.3869  Sterimol/B2: 2.44863  Sterimol/B3: 5.37455
  Sterimol/B4: 5.46058  Sterimol/L: 13.9521 
 
 Surface and Volume Properties
  Accessible surface: 447.138  Positive charged surface: 258.398  Negative charged surface: 188.74  Volume: 227.125
  Hydrophobic surface: 249.121  Hydrophilic surface: 198.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01976091
IFLAB-ZINC00150012