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PUBCHEM-ZINC05384424

 MMsINC code: MMs03254140
Type: Neutral
Formula: C8H15NO2
SMILES:   O1CCCC1C(=O)NC(C)C
InChI:   InChI=1/C8H15NO2/c1-6(2)9-8(10)7-4-3-5-11-7/h6-7H,3-5H2,1-2H3,(H,9,10)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.9541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.213 g/mol  logS: -1.11255  SlogP: 0.69  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114132  Sterimol/B1: 2.06943  Sterimol/B2: 3.37449  Sterimol/B3: 3.49786
  Sterimol/B4: 4.84198  Sterimol/L: 11.6691 
 
 Surface and Volume Properties
  Accessible surface: 373.673  Positive charged surface: 280.647  Negative charged surface: 93.0265  Volume: 164.5
  Hydrophobic surface: 278.129  Hydrophilic surface: 95.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.