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CHEMSTAR-ZINC04507117

 MMsINC code: MMs01113416
Type: Neutral
Formula: C17H19NO5
SMILES:   OC(=O)C1C2CC(CC2)C1C(=O)NCc1ccc(cc1)C(O)=O
InChI:   InChI=1/C17H19NO5/c19-15(13-11-5-6-12(7-11)14(13)17(22)23)18-8-9-1-3-10(4-2-9)16(20)21/h1-4,11-14H,5-8H2,(H,18,19)(H,20,21)(H,22,23)/t11-,12+,13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.341 g/mol  logS: -3.00521  SlogP: 2.0143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073427  Sterimol/B1: 2.61212  Sterimol/B2: 2.82976  Sterimol/B3: 4.73419
  Sterimol/B4: 5.72499  Sterimol/L: 16.3625 
 
 Surface and Volume Properties
  Accessible surface: 537.887  Positive charged surface: 352.965  Negative charged surface: 184.922  Volume: 287
  Hydrophobic surface: 348.44  Hydrophilic surface: 189.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs01113417
CHEMSTAR-ZINC04507117