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AURORAFEINCHEMIE-ZINC03847899

 MMsINC code: MMs00456978
Type: Neutral
Formula: C17H23NO4
SMILES:   O(C(=O)c1nc(ccc1)C(O)=O)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C17H23NO4/c1-10(2)12-8-7-11(3)9-15(12)22-17(21)14-6-4-5-13(18-14)16(19)20/h4-6,10-12,15H,7-9H2,1-3H3,(H,19,20)/t11-,12+,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.374 g/mol  logS: -4.00228  SlogP: 3.3974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168302  Sterimol/B1: 2.36737  Sterimol/B2: 3.79674  Sterimol/B3: 4.77555
  Sterimol/B4: 8.73416  Sterimol/L: 14.2871 
 
 Surface and Volume Properties
  Accessible surface: 567.413  Positive charged surface: 364.467  Negative charged surface: 202.946  Volume: 299.75
  Hydrophobic surface: 358.262  Hydrophilic surface: 209.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00456979
AURORAFEINCHEMIE-ZINC03847899