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PUBCHEM-ZINC06020792

 MMsINC code: MMs03495970
Type: Neutral
Formula: C7H17NO2
SMILES:   OCC(N(C(CO)C)C)C
InChI:   InChI=1/C7H17NO2/c1-6(4-9)8(3)7(2)5-10/h6-7,9-10H,4-5H2,1-3H3/t6-,7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.218 g/mol  logS: 0.26223  SlogP: -0.3202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273592  Sterimol/B1: 2.16173  Sterimol/B2: 3.16438  Sterimol/B3: 4.37017
  Sterimol/B4: 4.87565  Sterimol/L: 9.51633 
 
 Surface and Volume Properties
  Accessible surface: 343.914  Positive charged surface: 291.558  Negative charged surface: 52.3552  Volume: 160.625
  Hydrophobic surface: 226.134  Hydrophilic surface: 117.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03495971
PUBCHEM-ZINC06020792