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AURORAFEINCHEMIE-ZINC03847899

 MMsINC code: MMs00456979
Type: Ionized
Formula: C17H22NO4-
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)/p-1/t11-,12+,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.366 g/mol  logS: -4.26273  SlogP: 2.0627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158218  Sterimol/B1: 2.37717  Sterimol/B2: 3.89978  Sterimol/B3: 4.58616
  Sterimol/B4: 8.81699  Sterimol/L: 14.1049 
 
 Surface and Volume Properties
  Accessible surface: 562.993  Positive charged surface: 351.167  Negative charged surface: 211.826  Volume: 300.75
  Hydrophobic surface: 378.646  Hydrophilic surface: 184.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs00456978
AURORAFEINCHEMIE-ZINC03847899