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CHEMBLOCK-ZINC00296740

 MMsINC code: MMs00504024
Type: Neutral
Formula: C13H21NO2
SMILES:   O(CC(O)CNC(C)C)c1ccc(cc1)C
InChI:   InChI=1/C13H21NO2/c1-10(2)14-8-12(15)9-16-13-6-4-11(3)5-7-13/h4-7,10,12,14-15H,8-9H2,1-3H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.316 g/mol  logS: -2.128  SlogP: 1.73272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365392  Sterimol/B1: 2.90005  Sterimol/B2: 3.05231  Sterimol/B3: 3.60131
  Sterimol/B4: 4.87093  Sterimol/L: 16.8706 
 
 Surface and Volume Properties
  Accessible surface: 508.192  Positive charged surface: 345.775  Negative charged surface: 162.417  Volume: 243.125
  Hydrophobic surface: 404.577  Hydrophilic surface: 103.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00504025
CHEMBLOCK-ZINC00296740