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PUBCHEM-ZINC05455506

 MMsINC code: MMs03274445
Type: Neutral
Formula: C9H21NO2
SMILES:   O(CCCC(O)CNC(C)C)C
InChI:   InChI=1/C9H21NO2/c1-8(2)10-7-9(11)5-4-6-12-3/h8-11H,4-7H2,1-3H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.272 g/mol  logS: -0.35554  SlogP: 0.7719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511929  Sterimol/B1: 2.15606  Sterimol/B2: 2.79801  Sterimol/B3: 3.67299
  Sterimol/B4: 4.90826  Sterimol/L: 15.6272 
 
 Surface and Volume Properties
  Accessible surface: 440.677  Positive charged surface: 363.569  Negative charged surface: 77.1083  Volume: 200.625
  Hydrophobic surface: 339.77  Hydrophilic surface: 100.907
 
 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


MMs03274446
PUBCHEM-ZINC05455506