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PUBCHEM-ZINC03590918

 MMsINC code: MMs03018014
Type: Neutral
Formula: C7H11NO2
SMILES:   OC(=O)C(N)C=1CCCC=1
InChI:   InChI=1/C7H11NO2/c8-6(7(9)10)5-3-1-2-4-5/h3,6H,1-2,4,8H2,(H,9,10)/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.17 g/mol  logS: -0.5345  SlogP: 0.5086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246897  Sterimol/B1: 2.76239  Sterimol/B2: 2.77636  Sterimol/B3: 3.58775
  Sterimol/B4: 4.1272  Sterimol/L: 9.02898 
 
 Surface and Volume Properties
  Accessible surface: 329.522  Positive charged surface: 223.473  Negative charged surface: 106.049  Volume: 140
  Hydrophobic surface: 169.922  Hydrophilic surface: 159.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.