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NCID-ZINC04792097

 MMsINC code: MMs02406447
Type: Neutral
Formula: C8H15NO2
SMILES:   OC(=O)C(N)C1CCCC1C
InChI:   InChI=1/C8H15NO2/c1-5-3-2-4-6(5)7(9)8(10)11/h5-7H,2-4,9H2,1H3,(H,10,11)/t5-,6-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.213 g/mol  logS: -1.45211  SlogP: 0.8345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291071  Sterimol/B1: 2.24212  Sterimol/B2: 3.24896  Sterimol/B3: 3.78337
  Sterimol/B4: 5.96372  Sterimol/L: 9.67021 
 
 Surface and Volume Properties
  Accessible surface: 349.422  Positive charged surface: 251.68  Negative charged surface: 97.7417  Volume: 161.25
  Hydrophobic surface: 198.708  Hydrophilic surface: 150.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.