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PUBCHEM-ZINC05138373

 MMsINC code: MMs03210365
Type: Neutral
Formula: C5H11NO2
SMILES:   O=C(NO)CCCC
InChI:   InChI=1/C5H11NO2/c1-2-3-4-5(7)6-8/h8H,2-4H2,1H3,(H,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.148 g/mol  logS: -0.91206  SlogP: 0.682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495565  Sterimol/B1: 2.37489  Sterimol/B2: 2.37573  Sterimol/B3: 2.97421
  Sterimol/B4: 3.03145  Sterimol/L: 11.8624 
 
 Surface and Volume Properties
  Accessible surface: 315.049  Positive charged surface: 220.05  Negative charged surface: 94.9995  Volume: 120.625
  Hydrophobic surface: 162.374  Hydrophilic surface: 152.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.