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BACHEM-ZINC02561095

 MMsINC code: MMs00484179
Type: Neutral
Formula: C6H9NO2
SMILES:   O(C(=O)C(N)CC#C)C
InChI:   InChI=1/C6H9NO2/c1-3-4-5(7)6(8)9-2/h1,5H,4,7H2,2H3/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=32.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.143 g/mol  logS: -0.49064  SlogP: -0.489992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782753  Sterimol/B1: 2.63464  Sterimol/B2: 2.7779  Sterimol/B3: 3.18707
  Sterimol/B4: 4.14479  Sterimol/L: 11.4576 
 
 Surface and Volume Properties
  Accessible surface: 328.215  Positive charged surface: 214.594  Negative charged surface: 113.621  Volume: 130.375
  Hydrophobic surface: 223.222  Hydrophilic surface: 104.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.