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CHEMBRIDGE-ZINC00860100

 MMsINC code: MMs00645278
Type: Neutral
Formula: C18H25NO3
SMILES:   O(C(=O)C1CCCN(C1)C(=O)CC(C)c1ccccc1)CC
InChI:   InChI=1/C18H25NO3/c1-3-22-18(21)16-10-7-11-19(13-16)17(20)12-14(2)15-8-5-4-6-9-15/h4-6,8-9,14,16H,3,7,10-13H2,1-2H3/t14-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.402 g/mol  logS: -2.92787  SlogP: 2.9819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633698  Sterimol/B1: 3.15929  Sterimol/B2: 4.44503  Sterimol/B3: 4.52309
  Sterimol/B4: 4.71542  Sterimol/L: 19.1816 
 
 Surface and Volume Properties
  Accessible surface: 590.674  Positive charged surface: 409.648  Negative charged surface: 181.026  Volume: 313.75
  Hydrophobic surface: 495.546  Hydrophilic surface: 95.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.