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PUBCHEM-ZINC05821331

 MMsINC code: MMs03400386
Type: Neutral
Formula: C7H17NO2
SMILES:   OC(CNCCCC)CO
InChI:   InChI=1/C7H17NO2/c1-2-3-4-8-5-7(10)6-9/h7-10H,2-6H2,1H3/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.218 g/mol  logS: 0.0034  SlogP: -0.2707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543667  Sterimol/B1: 2.6331  Sterimol/B2: 3.00667  Sterimol/B3: 3.06718
  Sterimol/B4: 3.19525  Sterimol/L: 14.313 
 
 Surface and Volume Properties
  Accessible surface: 388.36  Positive charged surface: 313.319  Negative charged surface: 75.0405  Volume: 161.625
  Hydrophobic surface: 250.282  Hydrophilic surface: 138.078
 
 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


MMs03400387
PUBCHEM-ZINC05821331