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NCID-ZINC01570974

 MMsINC code: MMs02231183
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8495 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: 0.082662  Sterimol/B1: 2.55548  Sterimol/B2: 3.32801  Sterimol/B3: 3.6776
  Sterimol/B4: 3.75692  Sterimol/L: 12.224 
 
 Surface and Volume Properties
  Accessible surface: 378.255  Positive charged surface: 263.377  Negative charged surface: 114.878  Volume: 170.625
  Hydrophobic surface: 191.121  Hydrophilic surface: 187.134
 
 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.