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IBS-ZINC04337133

 MMsINC code: MMs01885092
Type: Ionized
Formula: C17H24NO4-
SMILES:   O(CC(C)C)c1ccc(cc1)C(=O)NC(CC(C)C)C(=O)[O-]
InChI:   InChI=1/C17H25NO4/c1-11(2)9-15(17(20)21)18-16(19)13-5-7-14(8-6-13)22-10-12(3)4/h5-8,11-12,15H,9-10H2,1-4H3,(H,18,19)(H,20,21)/p-1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.382 g/mol  logS: -4.12785  SlogP: 1.6158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765265  Sterimol/B1: 2.68125  Sterimol/B2: 3.67559  Sterimol/B3: 4.83832
  Sterimol/B4: 6.55069  Sterimol/L: 17.417 
 
 Surface and Volume Properties
  Accessible surface: 597.958  Positive charged surface: 380.281  Negative charged surface: 217.677  Volume: 313.375
  Hydrophobic surface: 413.433  Hydrophilic surface: 184.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01885091
IBS-ZINC04337133