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NCID-ZINC01570973

 MMsINC code: MMs02231182
Type: Neutral
Formula: C8H17NO2
SMILES:   OC(=O)C(N)CCC(CC)C
InChI:   InChI=1/C8H17NO2/c1-3-6(2)4-5-7(9)8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t6-,7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.229 g/mol  logS: -1.8676  SlogP: 1.2246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796568  Sterimol/B1: 2.5556  Sterimol/B2: 3.31133  Sterimol/B3: 3.551
  Sterimol/B4: 3.82139  Sterimol/L: 12.1873 
 
 Surface and Volume Properties
  Accessible surface: 380.953  Positive charged surface: 272.059  Negative charged surface: 108.894  Volume: 172.125
  Hydrophobic surface: 195.27  Hydrophilic surface: 185.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.