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NCID-ZINC01712066

 MMsINC code: MMs02338899
Type: Neutral
Formula: C5H11NO2
SMILES:   OC(=O)NCC(C)C
InChI:   InChI=1/C5H11NO2/c1-4(2)3-6-5(7)8/h4,6H,3H2,1-2H3,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-24.5669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.148 g/mol  logS: -0.15835  SlogP: 0.91  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098875  Sterimol/B1: 2.12048  Sterimol/B2: 2.56036  Sterimol/B3: 3.26494
  Sterimol/B4: 4.68442  Sterimol/L: 10.525 
 
 Surface and Volume Properties
  Accessible surface: 305.27  Positive charged surface: 211.663  Negative charged surface: 93.6075  Volume: 120.5
  Hydrophobic surface: 144.207  Hydrophilic surface: 161.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.