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NCID-ZINC01571332

 MMsINC code: MMs02231471
Type: Neutral
Formula: C9H17NO2
SMILES:   OC(=O)C1(NCC)CCCCC1
InChI:   InChI=1/C9H17NO2/c1-2-10-9(8(11)12)6-4-3-5-7-9/h10H,2-7H2,1H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -1.15167  SlogP: 1.3834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.311187  Sterimol/B1: 2.37819  Sterimol/B2: 2.95152  Sterimol/B3: 3.97849
  Sterimol/B4: 6.00156  Sterimol/L: 9.97128 
 
 Surface and Volume Properties
  Accessible surface: 366.204  Positive charged surface: 268.121  Negative charged surface: 98.0824  Volume: 176.25
  Hydrophobic surface: 259.042  Hydrophilic surface: 107.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.