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PEPTECH-ZINC04241284

 MMsINC code: MMs02617207
Type: Neutral
Formula: C8H11NO2
SMILES:   OC(=O)C1(NCCC1)CC#C
InChI:   InChI=1/C8H11NO2/c1-2-4-8(7(10)11)5-3-6-9-8/h1,9H,3-6H2,(H,10,11)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.181 g/mol  logS: -0.70627  SlogP: 0.216508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.346655  Sterimol/B1: 2.44829  Sterimol/B2: 3.11421  Sterimol/B3: 3.95205
  Sterimol/B4: 5.06023  Sterimol/L: 10.3756 
 
 Surface and Volume Properties
  Accessible surface: 341.485  Positive charged surface: 218.055  Negative charged surface: 123.43  Volume: 155
  Hydrophobic surface: 238.474  Hydrophilic surface: 103.011
 
 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.