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ACROSORGANICS-ZINC02517021

 MMsINC code: MMs00013901
Type: Neutral
Formula: C6H11NO2
SMILES:   OC(=O)C(N)(CC=C)C
InChI:   InChI=1/C6H11NO2/c1-3-4-6(2,7)5(8)9/h3H,1,4,7H2,2H3,(H,8,9)/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.159 g/mol  logS: -0.29655  SlogP: 0.3645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23756  Sterimol/B1: 1.99796  Sterimol/B2: 3.24416  Sterimol/B3: 3.5696
  Sterimol/B4: 4.67676  Sterimol/L: 10.2274 
 
 Surface and Volume Properties
  Accessible surface: 311.719  Positive charged surface: 191.687  Negative charged surface: 120.032  Volume: 132.5
  Hydrophobic surface: 123.461  Hydrophilic surface: 188.258
 
 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.