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NCID-ZINC01600510

 MMsINC code: MMs02253649
Type: Neutral
Formula: C8H17NO2
SMILES:   O(C(=O)C)CCN(CC)CC
InChI:   InChI=1/C8H17NO2/c1-4-9(5-2)6-7-11-8(3)10/h4-7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.229 g/mol  logS: -0.55838  SlogP: 0.8913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135636  Sterimol/B1: 2.17732  Sterimol/B2: 2.73984  Sterimol/B3: 3.98721
  Sterimol/B4: 5.69601  Sterimol/L: 11.3912 
 
 Surface and Volume Properties
  Accessible surface: 394.908  Positive charged surface: 291.536  Negative charged surface: 103.372  Volume: 176.875
  Hydrophobic surface: 305.36  Hydrophilic surface: 89.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02253650
NCID-ZINC01600510