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NCID-ZINC01756998

 MMsINC code: MMs02365186
Type: Neutral
Formula: C8H17NO2
SMILES:   OC(=O)CCCNC(C)(C)C
InChI:   InChI=1/C8H17NO2/c1-8(2,3)9-6-4-5-7(10)11/h9H,4-6H2,1-3H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.97567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.229 g/mol  logS: -0.41864  SlogP: 1.2393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111257  Sterimol/B1: 2.20187  Sterimol/B2: 2.50774  Sterimol/B3: 4.50173
  Sterimol/B4: 4.5895  Sterimol/L: 13.0534 
 
 Surface and Volume Properties
  Accessible surface: 384.339  Positive charged surface: 267.971  Negative charged surface: 116.368  Volume: 173
  Hydrophobic surface: 216.01  Hydrophilic surface: 168.329
 
 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.