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CHEMBLOCK-ZINC00034994

 MMsINC code: MMs00487114
Type: Ionized
Formula: C15H18NO4-
SMILES:   O(CC(C)C)c1ccc(N2CC(CC2=O)C(=O)[O-])cc1
InChI:   InChI=1/C15H19NO4/c1-10(2)9-20-13-5-3-12(4-6-13)16-8-11(15(18)19)7-14(16)17/h3-6,10-11H,7-9H2,1-2H3,(H,18,19)/p-1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.312 g/mol  logS: -2.30564  SlogP: 0.8242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252286  Sterimol/B1: 2.44441  Sterimol/B2: 2.85287  Sterimol/B3: 3.81871
  Sterimol/B4: 5.53477  Sterimol/L: 17.5799 
 
 Surface and Volume Properties
  Accessible surface: 525.418  Positive charged surface: 327.835  Negative charged surface: 197.582  Volume: 268.625
  Hydrophobic surface: 360.607  Hydrophilic surface: 164.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00487113
CHEMBLOCK-ZINC00034994