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NCID-ZINC01611664

 MMsINC code: MMs02262258
Type: Neutral
Formula: C4H11NO2
SMILES:   OCC(NO)(C)C
InChI:   InChI=1/C4H11NO2/c1-4(2,3-6)5-7/h5-7H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 105.137 g/mol  logS: 0.46283  SlogP: -0.2639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.428781  Sterimol/B1: 1.969  Sterimol/B2: 3.1672  Sterimol/B3: 3.45218
  Sterimol/B4: 4.6712  Sterimol/L: 9.06314 
 
 Surface and Volume Properties
  Accessible surface: 282.423  Positive charged surface: 213.606  Negative charged surface: 68.8165  Volume: 109.125
  Hydrophobic surface: 128.866  Hydrophilic surface: 153.557
 
 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: no related molecules available.