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CHEMDIV-ZINC00256511

 MMsINC code: MMs00846764
Type: Neutral
Formula: C15H15NO5
SMILES:   OC(=O)C1CC=CCC1C(=O)Nc1cc(ccc1)C(O)=O
InChI:   InChI=1/C15H15NO5/c17-13(11-6-1-2-7-12(11)15(20)21)16-10-5-3-4-9(8-10)14(18)19/h1-5,8,11-12H,6-7H2,(H,16,17)(H,18,19)(H,20,21)/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.287 g/mol  logS: -1.48367  SlogP: 1.9903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205781  Sterimol/B1: 2.83435  Sterimol/B2: 3.66853  Sterimol/B3: 5.71811
  Sterimol/B4: 6.27951  Sterimol/L: 12.2363 
 
 Surface and Volume Properties
  Accessible surface: 492.609  Positive charged surface: 303.299  Negative charged surface: 189.31  Volume: 260.125
  Hydrophobic surface: 272.475  Hydrophilic surface: 220.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00846765
CHEMDIV-ZINC00256511