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AURORAFEINCHEMIE-ZINC02560752

 MMsINC code: MMs00454777
Type: Neutral
Formula: C6H15NO2
SMILES:   OC(CNC(C)C)CO
InChI:   InChI=1/C6H15NO2/c1-5(2)7-3-6(9)4-8/h5-9H,3-4H2,1-2H3/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.191 g/mol  logS: 0.39318  SlogP: -0.6624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110931  Sterimol/B1: 2.10681  Sterimol/B2: 2.66285  Sterimol/B3: 3.60492
  Sterimol/B4: 4.88347  Sterimol/L: 11.7521 
 
 Surface and Volume Properties
  Accessible surface: 346.601  Positive charged surface: 264.424  Negative charged surface: 82.1773  Volume: 147.75
  Hydrophobic surface: 199.884  Hydrophilic surface: 146.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00454778
AURORAFEINCHEMIE-ZINC02560752