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IFLAB-ZINC04243238

 MMsINC code: MMs02028386
Type: Neutral
Formula: C6H9NO2
SMILES:   OC(=O)C12NCC(C1)C2
InChI:   InChI=1/C6H9NO2/c8-5(9)6-1-4(2-6)3-7-6/h4,7H,1-3H2,(H,8,9)/t4-,6+

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Potential Energy
Epot(MMFF94)=38.0321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.143 g/mol  logS: -0.13087  SlogP: -0.177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277568  Sterimol/B1: 2.52426  Sterimol/B2: 2.53007  Sterimol/B3: 4.30766
  Sterimol/B4: 4.3815  Sterimol/L: 8.88103 
 
 Surface and Volume Properties
  Accessible surface: 292.712  Positive charged surface: 116.967  Negative charged surface: 56.2779  Volume: 121.25
  Hydrophobic surface: 172.888  Hydrophilic surface: 119.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02028387
IFLAB-ZINC04243238