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IFLAB-ZINC04243453

 MMsINC code: MMs02028497
Type: Neutral
Formula: C8H13NO2
SMILES:   OC(=O)C12NC(CC1)CCC2
InChI:   InChI=1/C8H13NO2/c10-7(11)8-4-1-2-6(9-8)3-5-8/h6,9H,1-5H2,(H,10,11)/t6-,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.197 g/mol  logS: -0.65985  SlogP: 0.7457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.37302  Sterimol/B1: 2.36571  Sterimol/B2: 2.50209  Sterimol/B3: 4.38125
  Sterimol/B4: 5.08535  Sterimol/L: 9.69947 
 
 Surface and Volume Properties
  Accessible surface: 322.354  Positive charged surface: 231.049  Negative charged surface: 91.3051  Volume: 148.5
  Hydrophobic surface: 212.727  Hydrophilic surface: 109.627
 
 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.